2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide

C21H26N4O2 — CID 125435037

IUPAC2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide
SMILESCCCC[C@H]1C=CCN1C(=O)c1ccc(-c2cnn(CC(=O)NC)c2)cc1
InChIInChI=1S/C21H26N4O2/c1-3-4-6-19-7-5-12-25(19)21(27)17-10-8-16(9-11-17)18-13-23-24(14-18)15-20(26)22-2/h5,7-11,13-14,19H,3-4,6,12,15H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyUSTFSFPAAMFHSD-IBGZPJMESA-N
MW366.47 g/mol
LogP2.87
Rot. Bonds7

About 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide

2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 125435037) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide
PubChem CID125435037
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide
SMILESCCCC[C@H]1C=CCN1C(=O)c1ccc(-c2cnn(CC(=O)NC)c2)cc1
InChIInChI=1S/C21H26N4O2/c1-3-4-6-19-7-5-12-25(19)21(27)17-10-8-16(9-11-17)18-13-23-24(14-18)15-20(26)22-2/h5,7-11,13-14,19H,3-4,6,12,15H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyUSTFSFPAAMFHSD-IBGZPJMESA-N
XLogP2.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-N-methylpyridine-4-carboxamide
CID 126430092
2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
CID 99926742
1-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 95221192
4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
CID 125436273
(2-ethyl-2,5-dihydropyrrol-1-yl)-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 131902419
1-[2-(methylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 130605298
(2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 74251163
5-[3-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-1,3-dihydroindol-2-one
CID 126424334
[4-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]methanone
CID 125444576
N-methyl-2-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]acetamide
CID 121497314
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
CID 95549980
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
CID 97209841

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide (CID 125435037) is 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide is CCCC[C@H]1C=CCN1C(=O)c1ccc(-c2cnn(CC(=O)NC)c2)cc1.
What is the InChIKey of 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is USTFSFPAAMFHSD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-4-6-19-7-5-12-25(19)21(27)17-10-8-16(9-11-17)18-13-23-24(14-18)15-20(26)22-2/h5,7-11,13-14,19H,3-4,6,12,15H2,1-2H3,(H,22,26)/t19-/m0/s1.
What are the key properties of 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide?
2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 366.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 125435037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).