3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole

C12H14F2N4O2 — CID 162464956

IUPAC3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole
SMILES[C-]#[N+]CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C12H14F2N4O2/c1-15-6-8-2-4-9(5-3-8)17-7-10(18(19)20)11(16-17)12(13)14/h7-9,12H,2-6H2
InChIKeyURVCAEAIZHITBM-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.38
Rot. Bonds4

About 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole

3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole (PubChem CID 162464956) has the molecular formula C12H14F2N4O2 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole
PubChem CID162464956
Molecular FormulaC12H14F2N4O2
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole
SMILES[C-]#[N+]CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C12H14F2N4O2/c1-15-6-8-2-4-9(5-3-8)17-7-10(18(19)20)11(16-17)12(13)14/h7-9,12H,2-6H2
InChIKeyURVCAEAIZHITBM-UHFFFAOYSA-N
XLogP3.38
TPSA65.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole?
The IUPAC name of 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole (CID 162464956) is 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole is [C-]#[N+]CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole?
The InChIKey is URVCAEAIZHITBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2/c1-15-6-8-2-4-9(5-3-8)17-7-10(18(19)20)11(16-17)12(13)14/h7-9,12H,2-6H2.
What are the key properties of 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole?
3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole has a molecular weight of 284.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole is sourced from PubChem (CID 162464956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).