[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C21H21ClN4O — CID 46920414

IUPAC[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)n[nH]3)CC2)cc1
InChIInChI=1S/C21H21ClN4O/c1-15-6-8-16(9-7-15)25-10-12-26(13-11-25)21(27)20-14-19(23-24-20)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyCGUREEFQRCCGRN-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.00
Rot. Bonds3

About [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 46920414) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID46920414
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)n[nH]3)CC2)cc1
InChIInChI=1S/C21H21ClN4O/c1-15-6-8-16(9-7-15)25-10-12-26(13-11-25)21(27)20-14-19(23-24-20)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyCGUREEFQRCCGRN-UHFFFAOYSA-N
XLogP4.00
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 78794978
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-piperazin-1-ylmethanone
CID 119401108
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465
[3-(2-butoxyphenyl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 71822697
[4-(2,4-dimethylphenyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
CID 46920455
[(3R)-3-aminopyrrolidin-1-yl]-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 119410376
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20906544
[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759339
[4-(4-chlorophenyl)piperazin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 22576732
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046466
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489210

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 46920414) is [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)n[nH]3)CC2)cc1.
What is the InChIKey of [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is CGUREEFQRCCGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-15-6-8-16(9-7-15)25-10-12-26(13-11-25)21(27)20-14-19(23-24-20)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3,(H,23,24).
What are the key properties of [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 380.88 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46920414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).