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

C14H14ClFN2O — CID 61270717

IUPAC1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H14ClFN2O/c1-3-9(2)18-7-11(8-19)14(17-18)10-4-5-13(16)12(15)6-10/h4-9H,3H2,1-2H3
InChIKeyBBFWVXOBCXJKGC-UHFFFAOYSA-N
MW280.73 g/mol
LogP4.13
Rot. Bonds4

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

1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 61270717) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID61270717
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H14ClFN2O/c1-3-9(2)18-7-11(8-19)14(17-18)10-4-5-13(16)12(15)6-10/h4-9H,3H2,1-2H3
InChIKeyBBFWVXOBCXJKGC-UHFFFAOYSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 54.13
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-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde (CID 61270717) is 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde is CCC(C)n1cc(C=O)c(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is BBFWVXOBCXJKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-3-9(2)18-7-11(8-19)14(17-18)10-4-5-13(16)12(15)6-10/h4-9H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde?
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 280.73 g/mol, XLogP of 4.13, 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-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61270717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).