1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide

C30H30ClN7O — CID 22227979

IUPAC1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(CCCc4cccnc4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClN7O/c1-22-28(21-34-38(22)27-9-6-25(31)7-10-27)30(39)35-26-8-11-29(24(18-26)19-32)37-16-14-36(15-17-37)13-3-5-23-4-2-12-33-20-23/h2,4,6-12,18,20-21H,3,5,13-17H2,1H3,(H,35,39)
InChIKeyUMPGINUKCWNDIT-UHFFFAOYSA-N
MW540.07 g/mol
LogP5.11
Rot. Bonds8

About 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide (PubChem CID 22227979) has the molecular formula C30H30ClN7O and a molecular weight of 540.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
PubChem CID22227979
Molecular FormulaC30H30ClN7O
Molecular Weight540.07 g/mol
Exact Mass539.22
IUPAC Name1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(CCCc4cccnc4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClN7O/c1-22-28(21-34-38(22)27-9-6-25(31)7-10-27)30(39)35-26-8-11-29(24(18-26)19-32)37-16-14-36(15-17-37)13-3-5-23-4-2-12-33-20-23/h2,4,6-12,18,20-21H,3,5,13-17H2,1H3,(H,35,39)
InChIKeyUMPGINUKCWNDIT-UHFFFAOYSA-N
XLogP5.11
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid
CID 139946029
1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228136
ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate
CID 21018347
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 139946010
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227914
1-(4-chlorophenyl)-N-[3-cyano-4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22228083
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate
CID 22227913
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228128
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 21018323
N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 22228001
N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide;methane
CID 158319289
N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1-(3,4-difluorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227981

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide (CID 22227979) is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCN(CCCc4cccnc4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is UMPGINUKCWNDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O/c1-22-28(21-34-38(22)27-9-6-25(31)7-10-27)30(39)35-26-8-11-29(24(18-26)19-32)37-16-14-36(15-17-37)13-3-5-23-4-2-12-33-20-23/h2,4,6-12,18,20-21H,3,5,13-17H2,1H3,(H,35,39).
What are the key properties of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 540.07 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 22227979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).