(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C16H18ClN5O3 — CID 120937395

IUPAC(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C16H18ClN5O3/c1-21-9-11(6-20-21)13-7-18-8-14(13)16(23)19-5-10-4-12(22(24)25)2-3-15(10)17/h2-4,6,9,13-14,18H,5,7-8H2,1H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyUOICJGVGUSHQNX-KGLIPLIRSA-N
MW363.81 g/mol
LogP1.60
Rot. Bonds5

About (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120937395) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120937395
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C16H18ClN5O3/c1-21-9-11(6-20-21)13-7-18-8-14(13)16(23)19-5-10-4-12(22(24)25)2-3-15(10)17/h2-4,6,9,13-14,18H,5,7-8H2,1H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyUOICJGVGUSHQNX-KGLIPLIRSA-N
XLogP1.60
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 51.60
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'}

Analyze (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide 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

(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120937394
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921769
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934969
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120932214
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936098
(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917039
(3R,4S)-N-(2-ethyl-2-methylsulfanylbutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935905
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923653
(3R,4S)-N-[2-(2,6-dichlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931393
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120937395) is (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)cn1.
What is the InChIKey of (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is UOICJGVGUSHQNX-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-21-9-11(6-20-21)13-7-18-8-14(13)16(23)19-5-10-4-12(22(24)25)2-3-15(10)17/h2-4,6,9,13-14,18H,5,7-8H2,1H3,(H,19,23)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 363.81 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120937395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).