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

C16H19Cl2N5O3 — CID 120937394

IUPAC(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C16H18ClN5O3.ClH/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);1H/t13-,14+;/m1./s1
InChIKeyNHEOTFLBTFPULZ-DFQHDRSWSA-N
MW400.27 g/mol
LogP2.02
Rot. Bonds5

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

(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120937394) has the molecular formula C16H19Cl2N5O3 and a molecular weight of 400.27 g/mol. Its IUPAC name is (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120937394
Molecular FormulaC16H19Cl2N5O3
Molecular Weight400.27 g/mol
Exact Mass399.09
IUPAC Name(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C16H18ClN5O3.ClH/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);1H/t13-,14+;/m1./s1
InChIKeyNHEOTFLBTFPULZ-DFQHDRSWSA-N
XLogP2.02
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.02
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-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937395
(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)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917039
(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
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926248
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920516

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;hydrochloride?
The IUPAC name of (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120937394) is (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is NHEOTFLBTFPULZ-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H18ClN5O3.ClH/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);1H/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;hydrochloride?
(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 400.27 g/mol, XLogP of 2.02, 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;hydrochloride is sourced from PubChem (CID 120937394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).