[cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate

C12H15F2N3O4 — CID 175938469

IUPAC[cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate
SMILESO=COC(C1CCCCC1)n1cc([N+](=O)[O-])c(C(F)F)n1
InChIInChI=1S/C12H15F2N3O4/c13-11(14)10-9(17(19)20)6-16(15-10)12(21-7-18)8-4-2-1-3-5-8/h6-8,11-12H,1-5H2
InChIKeyZNTLSORYQSREGA-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.98
Rot. Bonds6

About [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate

[cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate (PubChem CID 175938469) has the molecular formula C12H15F2N3O4 and a molecular weight of 303.26 g/mol. Its IUPAC name is [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate.

Molecular Properties

Compound Name[cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate
PubChem CID175938469
Molecular FormulaC12H15F2N3O4
Molecular Weight303.26 g/mol
Exact Mass303.10
IUPAC Name[cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate
SMILESO=COC(C1CCCCC1)n1cc([N+](=O)[O-])c(C(F)F)n1
InChIInChI=1S/C12H15F2N3O4/c13-11(14)10-9(17(19)20)6-16(15-10)12(21-7-18)8-4-2-1-3-5-8/h6-8,11-12H,1-5H2
InChIKeyZNTLSORYQSREGA-UHFFFAOYSA-N
XLogP2.98
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate?
The IUPAC name of [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate (CID 175938469) is [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate.
What is the SMILES notation for [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate?
The canonical SMILES for [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate is O=COC(C1CCCCC1)n1cc([N+](=O)[O-])c(C(F)F)n1.
What is the InChIKey of [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate?
The InChIKey is ZNTLSORYQSREGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O4/c13-11(14)10-9(17(19)20)6-16(15-10)12(21-7-18)8-4-2-1-3-5-8/h6-8,11-12H,1-5H2.
What are the key properties of [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate?
[cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate has a molecular weight of 303.26 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate is sourced from PubChem (CID 175938469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).