[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone

C18H19N5O3 — CID 98188580

IUPAC[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C18H19N5O3/c24-18(21-11-7-16(13-21)20-9-1-2-10-20)17-8-12-22(19-17)14-3-5-15(6-4-14)23(25)26/h1-6,8,12,16H,7,9-11,13H2/t16-/m1/s1
InChIKeyOPKZIZCMYTWEAF-MRXNPFEDSA-N
MW353.38 g/mol
LogP1.87
Rot. Bonds4

About [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone

[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone (PubChem CID 98188580) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone
PubChem CID98188580
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C18H19N5O3/c24-18(21-11-7-16(13-21)20-9-1-2-10-20)17-8-12-22(19-17)14-3-5-15(6-4-14)23(25)26/h1-6,8,12,16H,7,9-11,13H2/t16-/m1/s1
InChIKeyOPKZIZCMYTWEAF-MRXNPFEDSA-N
XLogP1.87
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996077
[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119545199
(1-phenylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996125
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 110911462
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
1-[1-(4-fluorophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355330
(3-aminopyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119482974
N-cyclopropyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 55903130
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 62371842
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone (CID 98188580) is [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone is O=C(c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)N1CC[C@@H](N2CC=CC2)C1.
What is the InChIKey of [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone?
The InChIKey is OPKZIZCMYTWEAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N5O3/c24-18(21-11-7-16(13-21)20-9-1-2-10-20)17-8-12-22(19-17)14-3-5-15(6-4-14)23(25)26/h1-6,8,12,16H,7,9-11,13H2/t16-/m1/s1.
What are the key properties of [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone?
[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone has a molecular weight of 353.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 98188580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).