1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate

C23H24ClN5O3 — CID 22228136

IUPAC1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
SMILESCc1c(C(=O)Nc2ccc(N3CCC(O)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1.O
InChIInChI=1S/C23H22ClN5O2.H2O/c1-15-21(14-26-29(15)19-5-2-17(24)3-6-19)23(31)27-18-4-7-22(16(12-18)13-25)28-10-8-20(30)9-11-28;/h2-7,12,14,20,30H,8-11H2,1H3,(H,27,31);1H2
InChIKeyVAUXBISMEZPSGA-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.09
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate

1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate (PubChem CID 22228136) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
PubChem CID22228136
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
SMILESCc1c(C(=O)Nc2ccc(N3CCC(O)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1.O
InChIInChI=1S/C23H22ClN5O2.H2O/c1-15-21(14-26-29(15)19-5-2-17(24)3-6-19)23(31)27-18-4-7-22(16(12-18)13-25)28-10-8-20(30)9-11-28;/h2-7,12,14,20,30H,8-11H2,1H3,(H,27,31);1H2
InChIKeyVAUXBISMEZPSGA-UHFFFAOYSA-N
XLogP3.09
TPSA125.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 139946010
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-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228128
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
CID 22227914
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-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 21018323
N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide
CID 22227924
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22227979
N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1-(3,4-difluorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227981
1-(4-chlorophenyl)-N-(3-cyano-4-piperidin-4-yloxyphenyl)-5-methylpyrazole-4-carboxamide
CID 22228133
1-(4-bromophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22228018

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate (CID 22228136) is 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate is Cc1c(C(=O)Nc2ccc(N3CCC(O)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1.O.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate?
The InChIKey is VAUXBISMEZPSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2.H2O/c1-15-21(14-26-29(15)19-5-2-17(24)3-6-19)23(31)27-18-4-7-22(16(12-18)13-25)28-10-8-20(30)9-11-28;/h2-7,12,14,20,30H,8-11H2,1H3,(H,27,31);1H2.
What are the key properties of 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate?
1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate has a molecular weight of 453.93 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate is sourced from PubChem (CID 22228136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).