3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile

C18H19N5O3 — CID 2490059

IUPAC3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)N2CCCCC2)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H19N5O3/c19-8-5-11-22-13-16(18(24)21-9-2-1-3-10-21)17(20-22)14-6-4-7-15(12-14)23(25)26/h4,6-7,12-13H,1-3,5,9-11H2
InChIKeyBIMBCYAWZKNQMH-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.00
Rot. Bonds5

About 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile

3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile (PubChem CID 2490059) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile
PubChem CID2490059
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)N2CCCCC2)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H19N5O3/c19-8-5-11-22-13-16(18(24)21-9-2-1-3-10-21)17(20-22)14-6-4-7-15(12-14)23(25)26/h4,6-7,12-13H,1-3,5,9-11H2
InChIKeyBIMBCYAWZKNQMH-UHFFFAOYSA-N
XLogP3.00
TPSA105.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.00
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 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile (CID 2490059) is 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile is N#CCCn1cc(C(=O)N2CCCCC2)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile?
The InChIKey is BIMBCYAWZKNQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c19-8-5-11-22-13-16(18(24)21-9-2-1-3-10-21)17(20-22)14-6-4-7-15(12-14)23(25)26/h4,6-7,12-13H,1-3,5,9-11H2.
What are the key properties of 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile?
3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile has a molecular weight of 353.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-nitrophenyl)-4-(piperidine-1-carbonyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2490059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).