[4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

C27H26N4O3 — CID 38911311

IUPAC[4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C
InChIInChI=1S/C27H26N4O3/c1-19-10-11-21(17-20(19)2)25-23(18-31(28-25)22-7-4-3-5-8-22)26(32)29-12-14-30(15-13-29)27(33)24-9-6-16-34-24/h3-11,16-18H,12-15H2,1-2H3
InChIKeyDZZLJZFNPJQPSS-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.35
Rot. Bonds4

About [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 38911311) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID38911311
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C
InChIInChI=1S/C27H26N4O3/c1-19-10-11-21(17-20(19)2)25-23(18-31(28-25)22-7-4-3-5-8-22)26(32)29-12-14-30(15-13-29)27(33)24-9-6-16-34-24/h3-11,16-18H,12-15H2,1-2H3
InChIKeyDZZLJZFNPJQPSS-UHFFFAOYSA-N
XLogP4.35
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55949559
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 134000260
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911085
3-(3,4-dimethylphenyl)-N-methoxy-N-methyl-1-phenylpyrazole-4-carboxamide
CID 43007655
3-(3,4-dimethylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 112795989
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
3-(3,4-dimethylphenyl)-N-[3-(hydroxymethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 9162880
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 844559
3-(3,4-dimethylphenyl)-1-phenyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide
CID 126772957
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 38911311) is [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C.
What is the InChIKey of [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is DZZLJZFNPJQPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-19-10-11-21(17-20(19)2)25-23(18-31(28-25)22-7-4-3-5-8-22)26(32)29-12-14-30(15-13-29)27(33)24-9-6-16-34-24/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 454.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 38911311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).