[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone

C21H21ClN4O — CID 10339779

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-16-14-20(26(23-16)18-7-3-2-4-8-18)21(27)25-12-10-24(11-13-25)19-9-5-6-17(22)15-19/h2-9,14-15H,10-13H2,1H3
InChIKeyNPHPNBGYPKBDDB-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.80
Rot. Bonds3

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

[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone (PubChem CID 10339779) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
PubChem CID10339779
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-16-14-20(26(23-16)18-7-3-2-4-8-18)21(27)25-12-10-24(11-13-25)19-9-5-6-17(22)15-19/h2-9,14-15H,10-13H2,1H3
InChIKeyNPHPNBGYPKBDDB-UHFFFAOYSA-N
XLogP3.80
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone (CID 10339779) is [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n(-c2ccccc2)n1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone?
The InChIKey is NPHPNBGYPKBDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-16-14-20(26(23-16)18-7-3-2-4-8-18)21(27)25-12-10-24(11-13-25)19-9-5-6-17(22)15-19/h2-9,14-15H,10-13H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone has a molecular weight of 380.88 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 10339779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).