[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone

C19H18N4O3 — CID 96534646

IUPAC[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
SMILESC[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H18N4O3/c1-12-15(13-5-3-2-4-6-13)9-10-22(12)19(24)18-16-11-14(23(25)26)7-8-17(16)20-21-18/h2-8,11-12,15H,9-10H2,1H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyPBEGHJVPEWCMIV-DOMZBBRYSA-N
MW350.38 g/mol
LogP3.49
Rot. Bonds3

About [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone

[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone (PubChem CID 96534646) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
PubChem CID96534646
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
SMILESC[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H18N4O3/c1-12-15(13-5-3-2-4-6-13)9-10-22(12)19(24)18-16-11-14(23(25)26)7-8-17(16)20-21-18/h2-8,11-12,15H,9-10H2,1H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyPBEGHJVPEWCMIV-DOMZBBRYSA-N
XLogP3.49
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
CID 120571128
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
CID 120743019
3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid
CID 119186866
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 35414080
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 119539126
4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239312
1-(5-nitro-1H-indazole-3-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 60524660
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 120805645
N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide
CID 78902097
(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682761
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238
5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide
CID 36553598

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
The IUPAC name of [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone (CID 96534646) is [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
The canonical SMILES for [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone is C[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
The InChIKey is PBEGHJVPEWCMIV-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-15(13-5-3-2-4-6-13)9-10-22(12)19(24)18-16-11-14(23(25)26)7-8-17(16)20-21-18/h2-8,11-12,15H,9-10H2,1H3,(H,20,21)/t12-,15+/m1/s1.
What are the key properties of [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone has a molecular weight of 350.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 96534646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).