(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C16H20ClN5O3 — CID 120917039

IUPAC(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H19N5O3.ClH/c1-10-3-4-12(5-15(10)21(23)24)19-16(22)14-8-17-7-13(14)11-6-18-20(2)9-11;/h3-6,9,13-14,17H,7-8H2,1-2H3,(H,19,22);1H/t13-,14+;/m1./s1
InChIKeyDGOSFTPFZFECEL-DFQHDRSWSA-N
MW365.82 g/mol
LogP2.00
Rot. Bonds4

About (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120917039) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120917039
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H19N5O3.ClH/c1-10-3-4-12(5-15(10)21(23)24)19-16(22)14-8-17-7-13(14)11-6-18-20(2)9-11;/h3-6,9,13-14,17H,7-8H2,1-2H3,(H,19,22);1H/t13-,14+;/m1./s1
InChIKeyDGOSFTPFZFECEL-DFQHDRSWSA-N
XLogP2.00
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.00
H-Bond Donors ≤ 52
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

(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922524
(3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919251
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934969
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921769
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929758
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940718

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120917039) is (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is DGOSFTPFZFECEL-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H19N5O3.ClH/c1-10-3-4-12(5-15(10)21(23)24)19-16(22)14-8-17-7-13(14)11-6-18-20(2)9-11;/h3-6,9,13-14,17H,7-8H2,1-2H3,(H,19,22);1H/t13-,14+;/m1./s1.
What are the key properties of (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 365.82 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120917039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).