[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone

C21H22Cl2N6O2 — CID 60550122

IUPAC[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccnc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3Cl)CC2)n1
InChIInChI=1S/C21H22Cl2N6O2/c1-14-18(19(23)29(26-14)13-15-5-3-4-6-16(15)22)20(30)27-9-11-28(12-10-27)21-24-8-7-17(25-21)31-2/h3-8H,9-13H2,1-2H3
InChIKeySVLLEMCGLOMLFC-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.31
Rot. Bonds5

About [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone

[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 60550122) has the molecular formula C21H22Cl2N6O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID60550122
Molecular FormulaC21H22Cl2N6O2
Molecular Weight461.35 g/mol
Exact Mass460.12
IUPAC Name[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccnc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3Cl)CC2)n1
InChIInChI=1S/C21H22Cl2N6O2/c1-14-18(19(23)29(26-14)13-15-5-3-4-6-16(15)22)20(30)27-9-11-28(12-10-27)21-24-8-7-17(25-21)31-2/h3-8H,9-13H2,1-2H3
InChIKeySVLLEMCGLOMLFC-UHFFFAOYSA-N
XLogP3.31
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55447163
2-[4-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 134014564
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31363148
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18282347
5-chloro-1-[(2-chlorophenyl)methyl]-N-(6-methoxy-3-pyridinyl)-3-methylpyrazole-4-carboxamide
CID 35806096
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
CID 55992237
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 32646074
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 34580387
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 60550194
1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60550260
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pyrazole-4-carboxamide
CID 56555534
2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10269857

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone (CID 60550122) is [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone is COc1ccnc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3Cl)CC2)n1.
What is the InChIKey of [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is SVLLEMCGLOMLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O2/c1-14-18(19(23)29(26-14)13-15-5-3-4-6-16(15)22)20(30)27-9-11-28(12-10-27)21-24-8-7-17(25-21)31-2/h3-8H,9-13H2,1-2H3.
What are the key properties of [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone?
[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 461.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 60550122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).