(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

C16H19N5O3 — CID 99698166

IUPAC(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC[C@@H]2c2cnn(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-11-8-13(5-6-14(11)21(23)24)18-16(22)20-7-3-4-15(20)12-9-17-19(2)10-12/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,18,22)/t15-/m1/s1
InChIKeyOAXNXJBZHKCFHP-OAHLLOKOSA-N
MW329.36 g/mol
LogP3.01
Rot. Bonds3

About (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 99698166) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID99698166
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC[C@@H]2c2cnn(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-11-8-13(5-6-14(11)21(23)24)18-16(22)20-7-3-4-15(20)12-9-17-19(2)10-12/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,18,22)/t15-/m1/s1
InChIKeyOAXNXJBZHKCFHP-OAHLLOKOSA-N
XLogP3.01
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 99698277
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
CID 86796871
2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 86796873
(2R)-2-(1-methylpyrazol-4-yl)-N-(4-methyl-3-pyridin-2-ylphenyl)pyrrolidine-1-carboxamide
CID 169177060
N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 75524371
1-methyl-N-(3-methyl-4-nitrophenyl)pyrazol-4-amine
CID 43543829
N-[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-2-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 154804958
(2R)-2-(4-chlorophenyl)-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 51694814
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 51855647
N-(3-fluoro-5-morpholin-4-ylphenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 126768067
(3,5-dimethyl-2-pyridinyl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 136521822
4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133280914

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (CID 99698166) is (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is Cc1cc(NC(=O)N2CCC[C@@H]2c2cnn(C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is OAXNXJBZHKCFHP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-11-8-13(5-6-14(11)21(23)24)18-16(22)20-7-3-4-15(20)12-9-17-19(2)10-12/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,18,22)/t15-/m1/s1.
What are the key properties of (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 99698166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).