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

C21H21ClN4O — CID 75527272

IUPAC[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C21H21ClN4O/c1-15-4-2-3-5-18(15)21(27)26-12-10-25(11-13-26)20-14-19(23-24-20)16-6-8-17(22)9-7-16/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyAPCGNQMCNLLPQL-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.00
Rot. Bonds3

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

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 75527272) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID75527272
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C21H21ClN4O/c1-15-4-2-3-5-18(15)21(27)26-12-10-25(11-13-26)20-14-19(23-24-20)16-6-8-17(22)9-7-16/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyAPCGNQMCNLLPQL-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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone (CID 75527272) is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1.
What is the InChIKey of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is APCGNQMCNLLPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-15-4-2-3-5-18(15)21(27)26-12-10-25(11-13-26)20-14-19(23-24-20)16-6-8-17(22)9-7-16/h2-9,14H,10-13H2,1H3,(H,23,24).
What are the key properties of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)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 [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 75527272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).