[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C27H27N5O2 — CID 31566098

IUPAC[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C27H27N5O2/c1-34-24-9-5-8-22(18-24)26-25(20-32(29-26)19-21-6-3-2-4-7-21)27(33)31-16-14-30(15-17-31)23-10-12-28-13-11-23/h2-13,18,20H,14-17,19H2,1H3
InChIKeyQSXCLKMUGCZNED-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.96
Rot. Bonds6

About [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 31566098) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID31566098
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C27H27N5O2/c1-34-24-9-5-8-22(18-24)26-25(20-32(29-26)19-21-6-3-2-4-7-21)27(33)31-16-14-30(15-17-31)23-10-12-28-13-11-23/h2-13,18,20H,14-17,19H2,1H3
InChIKeyQSXCLKMUGCZNED-UHFFFAOYSA-N
XLogP3.96
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574853
(4-aminopiperidin-1-yl)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119374601
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 43016854
2-[4-[1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 60601188
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55368510
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 25360793
4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720784
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
1-benzyl-3-(3-methoxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 112796000

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 31566098) is [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is QSXCLKMUGCZNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-34-24-9-5-8-22(18-24)26-25(20-32(29-26)19-21-6-3-2-4-7-21)27(33)31-16-14-30(15-17-31)23-10-12-28-13-11-23/h2-13,18,20H,14-17,19H2,1H3.
What are the key properties of [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 453.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 31566098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).