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

C16H20ClN5O3 — CID 120921769

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H19N5O3.ClH/c1-20-10-12(7-19-20)13-8-17-9-14(13)16(22)18-6-11-4-2-3-5-15(11)21(23)24;/h2-5,7,10,13-14,17H,6,8-9H2,1H3,(H,18,22);1H/t13-,14+;/m1./s1
InChIKeyOWPWYNVNDJTRTF-DFQHDRSWSA-N
MW365.82 g/mol
LogP1.37
Rot. Bonds5

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

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120921769) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120921769
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H19N5O3.ClH/c1-20-10-12(7-19-20)13-8-17-9-14(13)16(22)18-6-11-4-2-3-5-15(11)21(23)24;/h2-5,7,10,13-14,17H,6,8-9H2,1H3,(H,18,22);1H/t13-,14+;/m1./s1
InChIKeyOWPWYNVNDJTRTF-DFQHDRSWSA-N
XLogP1.37
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 51.37
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)-4-(1-methylpyrazol-4-yl)-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934969
(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120937394
(3R,4S)-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917687
(3R,4S)-N-[(2-chloro-5-nitrophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937395
(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917039
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933282
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride (CID 120921769) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is OWPWYNVNDJTRTF-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H19N5O3.ClH/c1-20-10-12(7-19-20)13-8-17-9-14(13)16(22)18-6-11-4-2-3-5-15(11)21(23)24;/h2-5,7,10,13-14,17H,6,8-9H2,1H3,(H,18,22);1H/t13-,14+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 365.82 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120921769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).