N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C16H18N4O3 — CID 9210139

IUPACN-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NC3CC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-10-15(20(22)23)11(2)19(18-10)9-12-3-5-13(6-4-12)16(21)17-14-7-8-14/h3-6,14H,7-9H2,1-2H3,(H,17,21)
InChIKeyNHAFDJJBFBTEIC-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.35
Rot. Bonds5

About N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 9210139) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID9210139
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NC3CC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-10-15(20(22)23)11(2)19(18-10)9-12-3-5-13(6-4-12)16(21)17-14-7-8-14/h3-6,14H,7-9H2,1-2H3,(H,17,21)
InChIKeyNHAFDJJBFBTEIC-UHFFFAOYSA-N
XLogP2.35
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.35
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-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 9210139) is N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccc(C(=O)NC3CC3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is NHAFDJJBFBTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-15(20(22)23)11(2)19(18-10)9-12-3-5-13(6-4-12)16(21)17-14-7-8-14/h3-6,14H,7-9H2,1-2H3,(H,17,21).
What are the key properties of N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 314.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 9210139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).