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

C9H10ClF3N2O — CID 61272460

IUPAC1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H10ClF3N2O/c1-3-5(2)15-8(10)6(4-16)7(14-15)9(11,12)13/h4-5H,3H2,1-2H3
InChIKeyCBZJBHDYJOVQIL-UHFFFAOYSA-N
MW254.64 g/mol
LogP3.34
Rot. Bonds3

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

1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 61272460) has the molecular formula C9H10ClF3N2O and a molecular weight of 254.64 g/mol. Its IUPAC name is 1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID61272460
Molecular FormulaC9H10ClF3N2O
Molecular Weight254.64 g/mol
Exact Mass254.04
IUPAC Name1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H10ClF3N2O/c1-3-5(2)15-8(10)6(4-16)7(14-15)9(11,12)13/h4-5H,3H2,1-2H3
InChIKeyCBZJBHDYJOVQIL-UHFFFAOYSA-N
XLogP3.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 53.34
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-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 61272460) is 1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde is CCC(C)n1nc(C(F)(F)F)c(C=O)c1Cl.
What is the InChIKey of 1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is CBZJBHDYJOVQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O/c1-3-5(2)15-8(10)6(4-16)7(14-15)9(11,12)13/h4-5H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 254.64 g/mol, XLogP of 3.34, 3 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-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61272460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).