N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

C23H23N5O3 — CID 27688936

IUPACN'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESCc1ccc(CN2C[C@@H](C(=O)NNC(=O)c3cc(-c4ccccc4)n[nH]3)CC2=O)cc1
InChIInChI=1S/C23H23N5O3/c1-15-7-9-16(10-8-15)13-28-14-18(11-21(28)29)22(30)26-27-23(31)20-12-19(24-25-20)17-5-3-2-4-6-17/h2-10,12,18H,11,13-14H2,1H3,(H,24,25)(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyHGCRZKMIOBJASI-SFHVURJKSA-N
MW417.47 g/mol
LogP2.19
Rot. Bonds5

About N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 27688936) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID27688936
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESCc1ccc(CN2C[C@@H](C(=O)NNC(=O)c3cc(-c4ccccc4)n[nH]3)CC2=O)cc1
InChIInChI=1S/C23H23N5O3/c1-15-7-9-16(10-8-15)13-28-14-18(11-21(28)29)22(30)26-27-23(31)20-12-19(24-25-20)17-5-3-2-4-6-17/h2-10,12,18H,11,13-14H2,1H3,(H,24,25)(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyHGCRZKMIOBJASI-SFHVURJKSA-N
XLogP2.19
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1H-pyrrole-2-carbohydrazide
CID 78814266
4-methyl-N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 41273695
(3S)-N'-(4-fluorobenzoyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbohydrazide
CID 2460845
1-benzyl-N'-(2,4-dimethylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17476806
1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 108761239
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119165639
3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 50928066
(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 119223213
1-benzyl-N'-(4-bromobenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 2964324
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide
CID 95247764
N-(1H-benzimidazol-2-yl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17409393

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 27688936) is N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is Cc1ccc(CN2C[C@@H](C(=O)NNC(=O)c3cc(-c4ccccc4)n[nH]3)CC2=O)cc1.
What is the InChIKey of N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is HGCRZKMIOBJASI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-7-9-16(10-8-15)13-28-14-18(11-21(28)29)22(30)26-27-23(31)20-12-19(24-25-20)17-5-3-2-4-6-17/h2-10,12,18H,11,13-14H2,1H3,(H,24,25)(H,26,30)(H,27,31)/t18-/m0/s1.
What are the key properties of N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide has a molecular weight of 417.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 27688936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).