1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde

C9H11ClF2N2O — CID 62881903

IUPAC1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-3-5(2)14-8(10)6(4-15)7(13-14)9(11)12/h4-5,9H,3H2,1-2H3
InChIKeyUXZQQPNDXBILBL-UHFFFAOYSA-N
MW236.65 g/mol
LogP3.26
Rot. Bonds4

About 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde

1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 62881903) has the molecular formula C9H11ClF2N2O and a molecular weight of 236.65 g/mol. Its IUPAC name is 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
PubChem CID62881903
Molecular FormulaC9H11ClF2N2O
Molecular Weight236.65 g/mol
Exact Mass236.05
IUPAC Name1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-3-5(2)14-8(10)6(4-15)7(13-14)9(11)12/h4-5,9H,3H2,1-2H3
InChIKeyUXZQQPNDXBILBL-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde (CID 62881903) is 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde is CCC(C)n1nc(C(F)F)c(C=O)c1Cl.
What is the InChIKey of 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is UXZQQPNDXBILBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2N2O/c1-3-5(2)14-8(10)6(4-15)7(13-14)9(11)12/h4-5,9H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 236.65 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62881903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).