1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide

C18H21N5O4 — CID 51113124

IUPAC1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide
SMILESCc1nn(CC(=O)N2CCCC2C(=O)Nc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-12-17(23(26)27)13(2)22(20-12)11-16(24)21-10-6-9-15(21)18(25)19-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3,(H,19,25)
InChIKeyLBVYDGNDNDHHBC-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.04
Rot. Bonds5

About 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide

1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide (PubChem CID 51113124) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide
PubChem CID51113124
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide
SMILESCc1nn(CC(=O)N2CCCC2C(=O)Nc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-12-17(23(26)27)13(2)22(20-12)11-16(24)21-10-6-9-15(21)18(25)19-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3,(H,19,25)
InChIKeyLBVYDGNDNDHHBC-UHFFFAOYSA-N
XLogP2.04
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 51318914
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 51215393
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 24652767
N-phenyl-1-[2-[(2-phenylacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 119032269
(2S)-1-(4-methylbenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 92668343
1-(2-cyclopent-2-en-1-ylacetyl)-N-phenylpyrrolidine-2-carboxamide
CID 47022864
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 15735525
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119652196
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40681998

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide (CID 51113124) is 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide is Cc1nn(CC(=O)N2CCCC2C(=O)Nc2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is LBVYDGNDNDHHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-12-17(23(26)27)13(2)22(20-12)11-16(24)21-10-6-9-15(21)18(25)19-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3,(H,19,25).
What are the key properties of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide?
1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 51113124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).