1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone

C17H21N3O2 — CID 86878763

IUPAC1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone
SMILESCC(=O)C1CC(C(=O)N2CCC(C)C2)=NN1c1ccccc1
InChIInChI=1S/C17H21N3O2/c1-12-8-9-19(11-12)17(22)15-10-16(13(2)21)20(18-15)14-6-4-3-5-7-14/h3-7,12,16H,8-11H2,1-2H3
InChIKeyMDZGICRZDPZFRF-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.08
Rot. Bonds3

About 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone

1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone (PubChem CID 86878763) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone
PubChem CID86878763
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone
SMILESCC(=O)C1CC(C(=O)N2CCC(C)C2)=NN1c1ccccc1
InChIInChI=1S/C17H21N3O2/c1-12-8-9-19(11-12)17(22)15-10-16(13(2)21)20(18-15)14-6-4-3-5-7-14/h3-7,12,16H,8-11H2,1-2H3
InChIKeyMDZGICRZDPZFRF-UHFFFAOYSA-N
XLogP2.08
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone
CID 75439929
1-[(3R)-5-[(3R)-3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone
CID 124735099
(3S)-5-(morpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 36619986
3-acetyl-N-(2-carbamoylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 60620525
tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 136539801
(3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 96998888
(3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide
CID 99716475
(3S)-2-phenyl-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 51934177
5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 112836577
(3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 52506504
2-phenyl-5-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 56521146
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone (CID 86878763) is 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone is CC(=O)C1CC(C(=O)N2CCC(C)C2)=NN1c1ccccc1.
What is the InChIKey of 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone?
The InChIKey is MDZGICRZDPZFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-8-9-19(11-12)17(22)15-10-16(13(2)21)20(18-15)14-6-4-3-5-7-14/h3-7,12,16H,8-11H2,1-2H3.
What are the key properties of 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone?
1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone is sourced from PubChem (CID 86878763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).