1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole

C13H19F2N3O3 — CID 118288971

IUPAC1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole
SMILESCCCCOC1CCC(F)(F)C(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H19F2N3O3/c1-2-3-6-21-11-4-5-13(14,15)12(7-11)17-9-10(8-16-17)18(19)20/h8-9,11-12H,2-7H2,1H3
InChIKeyRRGNBTJWWKJDGR-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.34
Rot. Bonds6

About 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole

1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole (PubChem CID 118288971) has the molecular formula C13H19F2N3O3 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole
PubChem CID118288971
Molecular FormulaC13H19F2N3O3
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole
SMILESCCCCOC1CCC(F)(F)C(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H19F2N3O3/c1-2-3-6-21-11-4-5-13(14,15)12(7-11)17-9-10(8-16-17)18(19)20/h8-9,11-12H,2-7H2,1H3
InChIKeyRRGNBTJWWKJDGR-UHFFFAOYSA-N
XLogP3.34
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole?
The IUPAC name of 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole (CID 118288971) is 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole.
What is the SMILES notation for 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole?
The canonical SMILES for 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole is CCCCOC1CCC(F)(F)C(n2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole?
The InChIKey is RRGNBTJWWKJDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O3/c1-2-3-6-21-11-4-5-13(14,15)12(7-11)17-9-10(8-16-17)18(19)20/h8-9,11-12H,2-7H2,1H3.
What are the key properties of 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole?
1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole has a molecular weight of 303.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole is sourced from PubChem (CID 118288971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).