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

C96H89F3N20O6S — CID 158263461

IUPACbis(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
SMILESCCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2F)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2F)c(-c2ccncc2)n1.O=S=O
InChIInChI=1S/3C24H22FN5O.C24H23N5O.O2S/c1-3-30-15-20(23(29-30)17-10-12-26-13-11-17)18-6-9-21(25)22(14-18)28-24(31)27-19-7-4-16(2)5-8-19;2*1-3-30-15-20(23(29-30)17-11-13-26-14-12-17)19-5-4-6-21(22(19)25)28-24(31)27-18-9-7-16(2)8-10-18;1-3-29-16-22(23(28-29)18-11-13-25-14-12-18)19-5-4-6-21(15-19)27-24(30)26-20-9-7-17(2)8-10-20;1-3-2/h3*4-15H,3H2,1-2H3,(H2,27,28,31);4-16H,3H2,1-2H3,(H2,26,27,30);
InChIKeyGIDRHPNLQSDBTB-UHFFFAOYSA-N
MW1707.96 g/mol
LogP22.08
Rot. Bonds20

About 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

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 (PubChem CID 158263461) has the molecular formula C96H89F3N20O6S and a molecular weight of 1707.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158263461
Molecular FormulaC96H89F3N20O6S
Molecular Weight1707.96 g/mol
Exact Mass1706.69
IUPAC Namebis(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
SMILESCCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2F)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2F)c(-c2ccncc2)n1.O=S=O
InChIInChI=1S/3C24H22FN5O.C24H23N5O.O2S/c1-3-30-15-20(23(29-30)17-10-12-26-13-11-17)18-6-9-21(25)22(14-18)28-24(31)27-19-7-4-16(2)5-8-19;2*1-3-30-15-20(23(29-30)17-11-13-26-14-12-17)19-5-4-6-21(22(19)25)28-24(31)27-18-9-7-16(2)8-10-18;1-3-29-16-22(23(28-29)18-11-13-25-14-12-18)19-5-4-6-21(15-19)27-24(30)26-20-9-7-17(2)8-10-20;1-3-2/h3*4-15H,3H2,1-2H3,(H2,27,28,31);4-16H,3H2,1-2H3,(H2,26,27,30);
InChIKeyGIDRHPNLQSDBTB-UHFFFAOYSA-N
XLogP22.08
TPSA321.50 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001707.96
LogP ≤ 522.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158150529
1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
CID 158360755
1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 158690438
1-(3-Ethylphenyl)-3-[4-[1-(2-hydroxyethyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]urea;1-[4-(1-ethylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[1-(2-hydroxyethyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-3-(3-methylphenyl)urea
CID 158953530
1-(2-fluoro-5-methylphenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 159133995
1-Benzyl-1-(1-butylpiperidin-4-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea;1-benzyl-1-cyclohexyl-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-(1-benzylpiperidin-4-yl)-3-[3-(2-methylpyrazol-3-yl)phenyl]urea
CID 159286113
Ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 159544888
1-[4-(4-Amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea
CID 160003617
1-[3-Ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 160603358
1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-1-methyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]urea;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
CID 160792706
1-[4-(4-Amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-(3-methylphenyl)urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-3-phenylurea
CID 160798402
1-(5-Ethyl-2-fluorophenyl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
CID 161089671

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2F)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2F)c(-c2ccncc2)n1.O=S=O.
What is the InChIKey of 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?
The InChIKey is GIDRHPNLQSDBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H22FN5O.C24H23N5O.O2S/c1-3-30-15-20(23(29-30)17-10-12-26-13-11-17)18-6-9-21(25)22(14-18)28-24(31)27-19-7-4-16(2)5-8-19;2*1-3-30-15-20(23(29-30)17-11-13-26-14-12-17)19-5-4-6-21(22(19)25)28-24(31)27-18-9-7-16(2)8-10-18;1-3-29-16-22(23(28-29)18-11-13-25-14-12-18)19-5-4-6-21(15-19)27-24(30)26-20-9-7-17(2)8-10-20;1-3-2/h3*4-15H,3H2,1-2H3,(H2,27,28,31);4-16H,3H2,1-2H3,(H2,26,27,30);.
What are the key properties of 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?
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 has a molecular weight of 1707.96 g/mol, XLogP of 22.08, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158263461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).