5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole

C10H12ClF2N3O2 — CID 66022228

IUPAC5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1c(C(F)F)nn(C2CCCCC2)c1Cl
InChIInChI=1S/C10H12ClF2N3O2/c11-9-8(16(17)18)7(10(12)13)14-15(9)6-4-2-1-3-5-6/h6,10H,1-5H2
InChIKeyNNYCWWVFHAONQP-UHFFFAOYSA-N
MW279.67 g/mol
LogP3.89
Rot. Bonds3

About 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole

5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole (PubChem CID 66022228) has the molecular formula C10H12ClF2N3O2 and a molecular weight of 279.67 g/mol. Its IUPAC name is 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole
PubChem CID66022228
Molecular FormulaC10H12ClF2N3O2
Molecular Weight279.67 g/mol
Exact Mass279.06
IUPAC Name5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1c(C(F)F)nn(C2CCCCC2)c1Cl
InChIInChI=1S/C10H12ClF2N3O2/c11-9-8(16(17)18)7(10(12)13)14-15(9)6-4-2-1-3-5-6/h6,10H,1-5H2
InChIKeyNNYCWWVFHAONQP-UHFFFAOYSA-N
XLogP3.89
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole?
The IUPAC name of 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole (CID 66022228) is 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole.
What is the SMILES notation for 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole?
The canonical SMILES for 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole is O=[N+]([O-])c1c(C(F)F)nn(C2CCCCC2)c1Cl.
What is the InChIKey of 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole?
The InChIKey is NNYCWWVFHAONQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2N3O2/c11-9-8(16(17)18)7(10(12)13)14-15(9)6-4-2-1-3-5-6/h6,10H,1-5H2.
What are the key properties of 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole?
5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole has a molecular weight of 279.67 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole is sourced from PubChem (CID 66022228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).