[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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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).