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

C73H74F3N17O5 — CID 158953530

IUPAC1-(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
SMILESCCc1cccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4CCO)cc2)c1.CCn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cc3)cncc21.Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4CCO)cc2)c1
InChIInChI=1S/C28H30F3N7O.C23H23N5O2.C22H21N5O2/c1-3-38-26-17-32-15-23(24(26)16-33-38)19-4-7-21(8-5-19)34-27(39)35-22-9-6-20(25(14-22)28(29,30)31)18-37-12-10-36(2)11-13-37;1-2-16-4-3-5-19(12-16)27-23(30)26-18-8-6-17(7-9-18)20-13-24-15-22-21(20)14-25-28(22)10-11-29;1-15-3-2-4-18(11-15)26-22(29)25-17-7-5-16(6-8-17)19-12-23-14-21-20(19)13-24-27(21)9-10-28/h4-9,14-17H,3,10-13,18H2,1-2H3,(H2,34,35,39);3-9,12-15,29H,2,10-11H2,1H3,(H2,26,27,30);2-8,11-14,28H,9-10H2,1H3,(H2,25,26,29)
InChIKeyJLSKNZUDNJJQOV-UHFFFAOYSA-N
MW1326.50 g/mol
LogP13.87
Rot. Bonds17

About 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

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 (PubChem CID 158953530) has the molecular formula C73H74F3N17O5 and a molecular weight of 1326.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158953530
Molecular FormulaC73H74F3N17O5
Molecular Weight1326.50 g/mol
Exact Mass1325.60
IUPAC Name1-(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
SMILESCCc1cccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4CCO)cc2)c1.CCn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cc3)cncc21.Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4CCO)cc2)c1
InChIInChI=1S/C28H30F3N7O.C23H23N5O2.C22H21N5O2/c1-3-38-26-17-32-15-23(24(26)16-33-38)19-4-7-21(8-5-19)34-27(39)35-22-9-6-20(25(14-22)28(29,30)31)18-37-12-10-36(2)11-13-37;1-2-16-4-3-5-19(12-16)27-23(30)26-18-8-6-17(7-9-18)20-13-24-15-22-21(20)14-25-28(22)10-11-29;1-15-3-2-4-18(11-15)26-22(29)25-17-7-5-16(6-8-17)19-12-23-14-21-20(19)13-24-27(21)9-10-28/h4-9,14-17H,3,10-13,18H2,1-2H3,(H2,34,35,39);3-9,12-15,29H,2,10-11H2,1H3,(H2,26,27,30);2-8,11-14,28H,9-10H2,1H3,(H2,25,26,29)
InChIKeyJLSKNZUDNJJQOV-UHFFFAOYSA-N
XLogP13.87
TPSA262.46 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001326.50
LogP ≤ 513.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4CCO)cc2)c1.CCn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cc3)cncc21.Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4CCO)cc2)c1.
What is the InChIKey of 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?
The InChIKey is JLSKNZUDNJJQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O.C23H23N5O2.C22H21N5O2/c1-3-38-26-17-32-15-23(24(26)16-33-38)19-4-7-21(8-5-19)34-27(39)35-22-9-6-20(25(14-22)28(29,30)31)18-37-12-10-36(2)11-13-37;1-2-16-4-3-5-19(12-16)27-23(30)26-18-8-6-17(7-9-18)20-13-24-15-22-21(20)14-25-28(22)10-11-29;1-15-3-2-4-18(11-15)26-22(29)25-17-7-5-16(6-8-17)19-12-23-14-21-20(19)13-24-27(21)9-10-28/h4-9,14-17H,3,10-13,18H2,1-2H3,(H2,34,35,39);3-9,12-15,29H,2,10-11H2,1H3,(H2,26,27,30);2-8,11-14,28H,9-10H2,1H3,(H2,25,26,29).
What are the key properties of 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?
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 has a molecular weight of 1326.50 g/mol, XLogP of 13.87, 17 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158953530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).