1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide

C23H28ClN7O — CID 55992237

IUPAC1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H28ClN7O/c1-17-21(18(2)31(28-17)16-19-6-3-4-7-20(19)24)22(32)25-10-11-29-12-14-30(15-13-29)23-26-8-5-9-27-23/h3-9H,10-16H2,1-2H3,(H,25,32)
InChIKeySGNFYKFDBLVUKS-UHFFFAOYSA-N
MW453.98 g/mol
LogP2.54
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 55992237) has the molecular formula C23H28ClN7O and a molecular weight of 453.98 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
PubChem CID55992237
Molecular FormulaC23H28ClN7O
Molecular Weight453.98 g/mol
Exact Mass453.20
IUPAC Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H28ClN7O/c1-17-21(18(2)31(28-17)16-19-6-3-4-7-20(19)24)22(32)25-10-11-29-12-14-30(15-13-29)23-26-8-5-9-27-23/h3-9H,10-16H2,1-2H3,(H,25,32)
InChIKeySGNFYKFDBLVUKS-UHFFFAOYSA-N
XLogP2.54
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
CID 39540577
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 35095980
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 34580387
1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3,5-dimethylpyrazole-4-carboxamide
CID 112792809
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide (CID 55992237) is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is SGNFYKFDBLVUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O/c1-17-21(18(2)31(28-17)16-19-6-3-4-7-20(19)24)22(32)25-10-11-29-12-14-30(15-13-29)23-26-8-5-9-27-23/h3-9H,10-16H2,1-2H3,(H,25,32).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 453.98 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55992237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).