N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C14H18N6O4 — CID 5299778

IUPACN-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC1CCC(NC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)CC1
InChIInChI=1S/C14H18N6O4/c1-9-2-4-10(5-3-9)15-13(21)14-16-11(18-24-14)8-19-7-6-12(17-19)20(22)23/h6-7,9-10H,2-5,8H2,1H3,(H,15,21)
InChIKeyIZTNVQZQNMEMFA-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.53
Rot. Bonds5

About N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299778) has the molecular formula C14H18N6O4 and a molecular weight of 334.34 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299778
Molecular FormulaC14H18N6O4
Molecular Weight334.34 g/mol
Exact Mass334.14
IUPAC NameN-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC1CCC(NC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)CC1
InChIInChI=1S/C14H18N6O4/c1-9-2-4-10(5-3-9)15-13(21)14-16-11(18-24-14)8-19-7-6-12(17-19)20(22)23/h6-7,9-10H,2-5,8H2,1H3,(H,15,21)
InChIKeyIZTNVQZQNMEMFA-UHFFFAOYSA-N
XLogP1.53
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5299778) is N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is CC1CCC(NC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IZTNVQZQNMEMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4/c1-9-2-4-10(5-3-9)15-13(21)14-16-11(18-24-14)8-19-7-6-12(17-19)20(22)23/h6-7,9-10H,2-5,8H2,1H3,(H,15,21).
What are the key properties of N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).