1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide

C27H22ClN7O — CID 59198024

IUPAC1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H22ClN7O/c1-17-5-8-21(14-25(17)34-27-30-13-11-24(33-27)19-4-3-12-29-15-19)32-26(36)23-16-31-35(18(23)2)22-9-6-20(28)7-10-22/h3-16H,1-2H3,(H,32,36)(H,30,33,34)
InChIKeyIBLJDSVPRVKUBM-UHFFFAOYSA-N
MW495.97 g/mol
LogP5.99
Rot. Bonds6

About 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide (PubChem CID 59198024) has the molecular formula C27H22ClN7O and a molecular weight of 495.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide
PubChem CID59198024
Molecular FormulaC27H22ClN7O
Molecular Weight495.97 g/mol
Exact Mass495.16
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H22ClN7O/c1-17-5-8-21(14-25(17)34-27-30-13-11-24(33-27)19-4-3-12-29-15-19)32-26(36)23-16-31-35(18(23)2)22-9-6-20(28)7-10-22/h3-16H,1-2H3,(H,32,36)(H,30,33,34)
InChIKeyIBLJDSVPRVKUBM-UHFFFAOYSA-N
XLogP5.99
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
2-(4-chlorophenoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190662
4-chlorobenzoyl chloride;4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methane;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 159152578
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 59198128
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
N-[3-[[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]amino]-4-methylphenyl]pyridine-3-carboxamide
CID 11633725
5-methyl-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenylpyrazole-3-carboxamide
CID 59198124
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 59198165
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 59198168

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide (CID 59198024) is 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide is Cc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide?
The InChIKey is IBLJDSVPRVKUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O/c1-17-5-8-21(14-25(17)34-27-30-13-11-24(33-27)19-4-3-12-29-15-19)32-26(36)23-16-31-35(18(23)2)22-9-6-20(28)7-10-22/h3-16H,1-2H3,(H,32,36)(H,30,33,34).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 59198024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).