3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea

C96H90F2N20O12S2 — CID 159318656

IUPAC3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea
SMILESCCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(F)cc3F)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3cccc(C)c3)c2)c(-c2ccncc2)n1
InChIInChI=1S/C25H25N5O4S.C24H23N5O4S.C24H23N5O2.C23H19F2N5O2/c1-3-29-17-23(24(28-29)18-12-14-26-15-13-18)19-6-5-7-21(16-19)30(32)25(31)27-20-8-10-22(11-9-20)35(33,34)4-2;1-3-28-16-22(23(27-28)17-11-13-25-14-12-17)18-5-4-6-20(15-18)29(31)24(30)26-19-7-9-21(10-8-19)34(2,32)33;1-3-28-16-22(23(27-28)18-10-12-25-13-11-18)19-7-5-9-21(15-19)29(31)24(30)26-20-8-4-6-17(2)14-20;1-2-29-14-19(22(28-29)15-8-10-26-11-9-15)16-4-3-5-18(12-16)30(32)23(31)27-21-7-6-17(24)13-20(21)25/h5-17,32H,3-4H2,1-2H3,(H,27,31);4-16,31H,3H2,1-2H3,(H,26,30);4-16,31H,3H2,1-2H3,(H,26,30);3-14,32H,2H2,1H3,(H,27,31)
InChIKeyLDLXPIADNNMTIJ-UHFFFAOYSA-N
MW1818.03 g/mol
LogP20.02
Rot. Bonds23

About 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea

3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea (PubChem CID 159318656) has the molecular formula C96H90F2N20O12S2 and a molecular weight of 1818.03 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea
PubChem CID159318656
Molecular FormulaC96H90F2N20O12S2
Molecular Weight1818.03 g/mol
Exact Mass1816.65
IUPAC Name3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea
SMILESCCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(F)cc3F)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3cccc(C)c3)c2)c(-c2ccncc2)n1
InChIInChI=1S/C25H25N5O4S.C24H23N5O4S.C24H23N5O2.C23H19F2N5O2/c1-3-29-17-23(24(28-29)18-12-14-26-15-13-18)19-6-5-7-21(16-19)30(32)25(31)27-20-8-10-22(11-9-20)35(33,34)4-2;1-3-28-16-22(23(27-28)17-11-13-25-14-12-17)18-5-4-6-20(15-18)29(31)24(30)26-19-7-9-21(10-8-19)34(2,32)33;1-3-28-16-22(23(27-28)18-10-12-25-13-11-18)19-7-5-9-21(15-19)29(31)24(30)26-20-8-4-6-17(2)14-20;1-2-29-14-19(22(28-29)15-8-10-26-11-9-15)16-4-3-5-18(12-16)30(32)23(31)27-21-7-6-17(24)13-20(21)25/h5-17,32H,3-4H2,1-2H3,(H,27,31);4-16,31H,3H2,1-2H3,(H,26,30);4-16,31H,3H2,1-2H3,(H,26,30);3-14,32H,2H2,1H3,(H,27,31)
InChIKeyLDLXPIADNNMTIJ-UHFFFAOYSA-N
XLogP20.02
TPSA401.40 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001818.03
LogP ≤ 520.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea with MolForge

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Related Compounds

bis(1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide);1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 157455361
1-[3-(1-Ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea
CID 90326730
Bis(1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-methylphenyl)urea;sulfur dioxide
CID 158263461
1-[3-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
CID 158430060
CID 159214837
CID 159214837
3-(2,4-Difluorophenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;3-(4-ethylsulfonylphenyl)-1-hydroxy-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-hydroxy-3-(3-methylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
CID 159270046
1-[3-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
CID 159804563
1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 160086971
1-[3-(2-Tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(2,4-difluorophenyl)-1-hydroxyurea;1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea
CID 161929127

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea (CID 159318656) is 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea is CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(F)cc3F)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3cccc(C)c3)c2)c(-c2ccncc2)n1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea?
The InChIKey is LDLXPIADNNMTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S.C24H23N5O4S.C24H23N5O2.C23H19F2N5O2/c1-3-29-17-23(24(28-29)18-12-14-26-15-13-18)19-6-5-7-21(16-19)30(32)25(31)27-20-8-10-22(11-9-20)35(33,34)4-2;1-3-28-16-22(23(27-28)17-11-13-25-14-12-17)18-5-4-6-20(15-18)29(31)24(30)26-19-7-9-21(10-8-19)34(2,32)33;1-3-28-16-22(23(27-28)18-10-12-25-13-11-18)19-7-5-9-21(15-19)29(31)24(30)26-20-8-4-6-17(2)14-20;1-2-29-14-19(22(28-29)15-8-10-26-11-9-15)16-4-3-5-18(12-16)30(32)23(31)27-21-7-6-17(24)13-20(21)25/h5-17,32H,3-4H2,1-2H3,(H,27,31);4-16,31H,3H2,1-2H3,(H,26,30);4-16,31H,3H2,1-2H3,(H,26,30);3-14,32H,2H2,1H3,(H,27,31).
What are the key properties of 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea?
3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea has a molecular weight of 1818.03 g/mol, XLogP of 20.02, 23 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(4-ethylsulfonylphenyl)-1-hydroxyurea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(3-methylphenyl)urea;1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 159318656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).