1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one

C21H28N4O2 — CID 20910973

IUPAC1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C(=O)CC(C)C)CC3)[nH]n2)cc1C
InChIInChI=1S/C21H28N4O2/c1-14(2)11-20(26)24-7-9-25(10-8-24)21(27)19-13-18(22-23-19)17-6-5-15(3)16(4)12-17/h5-6,12-14H,7-11H2,1-4H3,(H,22,23)
InChIKeyMUNZHKZJUKBJKB-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.02
Rot. Bonds4

About 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 20910973) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID20910973
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C(=O)CC(C)C)CC3)[nH]n2)cc1C
InChIInChI=1S/C21H28N4O2/c1-14(2)11-20(26)24-7-9-25(10-8-24)21(27)19-13-18(22-23-19)17-6-5-15(3)16(4)12-17/h5-6,12-14H,7-11H2,1-4H3,(H,22,23)
InChIKeyMUNZHKZJUKBJKB-UHFFFAOYSA-N
XLogP3.02
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20906544
(4-cyclopentylpiperazin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918366
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 20906534
(4-benzylpiperidin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918352
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone
CID 100634778
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
2-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 39457294
1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 71946719
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110300151
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 20953293
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-(3-phenoxypiperidin-1-yl)methanone
CID 154850398

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one (CID 20910973) is 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one is Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)CC(C)C)CC3)[nH]n2)cc1C.
What is the InChIKey of 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is MUNZHKZJUKBJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14(2)11-20(26)24-7-9-25(10-8-24)21(27)19-13-18(22-23-19)17-6-5-15(3)16(4)12-17/h5-6,12-14H,7-11H2,1-4H3,(H,22,23).
What are the key properties of 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 20910973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).