[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C18H22N6O3 — CID 120996077

IUPAC[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H22N6O3/c25-18(22-8-4-16(13-22)21-10-6-19-7-11-21)17-5-9-23(20-17)14-2-1-3-15(12-14)24(26)27/h1-3,5,9,12,16,19H,4,6-8,10-11,13H2
InChIKeyPQLIKFGKJQQDMX-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.90
Rot. Bonds4

About [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120996077) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120996077
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H22N6O3/c25-18(22-8-4-16(13-22)21-10-6-19-7-11-21)17-5-9-23(20-17)14-2-1-3-15(12-14)24(26)27/h1-3,5,9,12,16,19H,4,6-8,10-11,13H2
InChIKeyPQLIKFGKJQQDMX-UHFFFAOYSA-N
XLogP0.90
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(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
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone
CID 98188580
N-cyclopropyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 55903130
N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 34353997
N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119481071
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 75400922

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120996077) is [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is PQLIKFGKJQQDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c25-18(22-8-4-16(13-22)21-10-6-19-7-11-21)17-5-9-23(20-17)14-2-1-3-15(12-14)24(26)27/h1-3,5,9,12,16,19H,4,6-8,10-11,13H2.
What are the key properties of [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 370.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120996077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).