2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde

C12H15F2N3O3 — CID 146598871

IUPAC2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde
SMILESO=CCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C12H15F2N3O3/c13-12(14)11-10(17(19)20)7-16(15-11)9-3-1-8(2-4-9)5-6-18/h6-9,12H,1-5H2
InChIKeyNCBYAHGVZXVABC-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.05
Rot. Bonds5

About 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde

2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde (PubChem CID 146598871) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde
PubChem CID146598871
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde
SMILESO=CCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C12H15F2N3O3/c13-12(14)11-10(17(19)20)7-16(15-11)9-3-1-8(2-4-9)5-6-18/h6-9,12H,1-5H2
InChIKeyNCBYAHGVZXVABC-UHFFFAOYSA-N
XLogP3.05
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde?
The IUPAC name of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde (CID 146598871) is 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde is O=CCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde?
The InChIKey is NCBYAHGVZXVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c13-12(14)11-10(17(19)20)7-16(15-11)9-3-1-8(2-4-9)5-6-18/h6-9,12H,1-5H2.
What are the key properties of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde?
2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde has a molecular weight of 287.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde is sourced from PubChem (CID 146598871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).