3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile

C20H19N5O2 — CID 2200408

IUPAC3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CNCc2ccccc2)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H19N5O2/c21-10-5-11-24-15-18(14-22-13-16-6-2-1-3-7-16)20(23-24)17-8-4-9-19(12-17)25(26)27/h1-4,6-9,12,15,22H,5,11,13-14H2
InChIKeyQFBYDFNOLNTEEK-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.66
Rot. Bonds8

About 3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile

3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile (PubChem CID 2200408) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile
PubChem CID2200408
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(CNCc2ccccc2)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H19N5O2/c21-10-5-11-24-15-18(14-22-13-16-6-2-1-3-7-16)20(23-24)17-8-4-9-19(12-17)25(26)27/h1-4,6-9,12,15,22H,5,11,13-14H2
InChIKeyQFBYDFNOLNTEEK-UHFFFAOYSA-N
XLogP3.66
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
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-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile (CID 2200408) is 3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile is N#CCCn1cc(CNCc2ccccc2)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is QFBYDFNOLNTEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c21-10-5-11-24-15-18(14-22-13-16-6-2-1-3-7-16)20(23-24)17-8-4-9-19(12-17)25(26)27/h1-4,6-9,12,15,22H,5,11,13-14H2.
What are the key properties of 3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile?
3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 361.41 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2200408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).