1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide

C16H20N4O2 — CID 166385302

IUPAC1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide
SMILESCc1ccc(N2N=C(C(=O)N[C@H]3CCNC3)CC2=O)c(C)c1
InChIInChI=1S/C16H20N4O2/c1-10-3-4-14(11(2)7-10)20-15(21)8-13(19-20)16(22)18-12-5-6-17-9-12/h3-4,7,12,17H,5-6,8-9H2,1-2H3,(H,18,22)/t12-/m0/s1
InChIKeyXZNOQQKHDGWNLP-LBPRGKRZSA-N
MW300.36 g/mol
LogP0.87
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide

1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide (PubChem CID 166385302) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide
PubChem CID166385302
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide
SMILESCc1ccc(N2N=C(C(=O)N[C@H]3CCNC3)CC2=O)c(C)c1
InChIInChI=1S/C16H20N4O2/c1-10-3-4-14(11(2)7-10)20-15(21)8-13(19-20)16(22)18-12-5-6-17-9-12/h3-4,7,12,17H,5-6,8-9H2,1-2H3,(H,18,22)/t12-/m0/s1
InChIKeyXZNOQQKHDGWNLP-LBPRGKRZSA-N
XLogP0.87
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
CID 1227222
2-fluoro-5-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451435
4,6-dimethyl-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 166178324
2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one
CID 154768756
1,5-dimethyl-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119451610
(2,4,6-trimethylphenyl) N-pyrrolidin-3-ylcarbamate
CID 116819980
5-(difluoromethyl)-2-(2,4-dimethylphenyl)-4H-pyrazol-3-one
CID 62881726
N-(azepan-4-yl)-2,4-dimethylbenzamide
CID 105058394
2-(2,5-dimethylphenoxy)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119452617
3-iodo-4-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119454037
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51072519

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide (CID 166385302) is 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide is Cc1ccc(N2N=C(C(=O)N[C@H]3CCNC3)CC2=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide?
The InChIKey is XZNOQQKHDGWNLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10-3-4-14(11(2)7-10)20-15(21)8-13(19-20)16(22)18-12-5-6-17-9-12/h3-4,7,12,17H,5-6,8-9H2,1-2H3,(H,18,22)/t12-/m0/s1.
What are the key properties of 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide?
1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-5-oxo-N-[(3S)-pyrrolidin-3-yl]-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 166385302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).