[1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

C18H16N4O3S — CID 51949223

IUPAC[1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCC[C@@H]1c1ccsc1
InChIInChI=1S/C18H16N4O3S/c23-18(20-8-2-5-17(20)13-7-10-26-12-13)16-6-9-21(19-16)14-3-1-4-15(11-14)22(24)25/h1,3-4,6-7,9-12,17H,2,5,8H2/t17-/m1/s1
InChIKeyNUXRSSSHMZADEG-QGZVFWFLSA-N
MW368.42 g/mol
LogP3.82
Rot. Bonds4

About [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

[1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 51949223) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID51949223
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name[1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCC[C@@H]1c1ccsc1
InChIInChI=1S/C18H16N4O3S/c23-18(20-8-2-5-17(20)13-7-10-26-12-13)16-6-9-21(19-16)14-3-1-4-15(11-14)22(24)25/h1,3-4,6-7,9-12,17H,2,5,8H2/t17-/m1/s1
InChIKeyNUXRSSSHMZADEG-QGZVFWFLSA-N
XLogP3.82
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
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

[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94345269
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
[(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
(6-fluoro-2-pyridinyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 115497489
(6-methyl-2-pyridinyl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948058
N-cyclopropyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 55903130
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
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94866933
[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996077
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 51949223) is [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCC[C@@H]1c1ccsc1.
What is the InChIKey of [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is NUXRSSSHMZADEG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-18(20-8-2-5-17(20)13-7-10-26-12-13)16-6-9-21(19-16)14-3-1-4-15(11-14)22(24)25/h1,3-4,6-7,9-12,17H,2,5,8H2/t17-/m1/s1.
What are the key properties of [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
[1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 368.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 51949223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).