[4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

C21H22N4O3 — CID 20906584

IUPAC[4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)c(C)c1
InChIInChI=1S/C21H22N4O3/c1-14-5-6-16(15(2)12-14)17-13-18(23-22-17)20(26)24-7-9-25(10-8-24)21(27)19-4-3-11-28-19/h3-6,11-13H,7-10H2,1-2H3,(H,22,23)
InChIKeyITZYAAQXIPNISB-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.88
Rot. Bonds3

About [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 20906584) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID20906584
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)c(C)c1
InChIInChI=1S/C21H22N4O3/c1-14-5-6-16(15(2)12-14)17-13-18(23-22-17)20(26)24-7-9-25(10-8-24)21(27)19-4-3-11-28-19/h3-6,11-13H,7-10H2,1-2H3,(H,22,23)
InChIKeyITZYAAQXIPNISB-UHFFFAOYSA-N
XLogP2.88
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 20906584) is [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)c(C)c1.
What is the InChIKey of [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is ITZYAAQXIPNISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-5-6-16(15(2)12-14)17-13-18(23-22-17)20(26)24-7-9-25(10-8-24)21(27)19-4-3-11-28-19/h3-6,11-13H,7-10H2,1-2H3,(H,22,23).
What are the key properties of [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 20906584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).