N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide

C16H18N4O3 — CID 1225689

IUPACN-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESO=C(NC1CCCC1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C16H18N4O3/c21-16(18-14-6-1-2-7-14)13-5-3-4-12(8-13)10-19-11-15(9-17-19)20(22)23/h3-5,8-9,11,14H,1-2,6-7,10H2,(H,18,21)
InChIKeyXXZTYYUKZVNQCA-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.51
Rot. Bonds5

About N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide

N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 1225689) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID1225689
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC NameN-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESO=C(NC1CCCC1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C16H18N4O3/c21-16(18-14-6-1-2-7-14)13-5-3-4-12(8-13)10-19-11-15(9-17-19)20(22)23/h3-5,8-9,11,14H,1-2,6-7,10H2,(H,18,21)
InChIKeyXXZTYYUKZVNQCA-UHFFFAOYSA-N
XLogP2.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide (CID 1225689) is N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide is O=C(NC1CCCC1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is XXZTYYUKZVNQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-16(18-14-6-1-2-7-14)13-5-3-4-12(8-13)10-19-11-15(9-17-19)20(22)23/h3-5,8-9,11,14H,1-2,6-7,10H2,(H,18,21).
What are the key properties of N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide?
N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 314.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[(4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 1225689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).