1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde

C9H11ClF2N2O — CID 62881902

IUPAC1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
SMILESCCCCn1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-2-3-4-14-8(10)6(5-15)7(13-14)9(11)12/h5,9H,2-4H2,1H3
InChIKeyWGJHYUAWNJXQSL-UHFFFAOYSA-N
MW236.65 g/mol
LogP3.09
Rot. Bonds5

About 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde

1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 62881902) has the molecular formula C9H11ClF2N2O and a molecular weight of 236.65 g/mol. Its IUPAC name is 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
PubChem CID62881902
Molecular FormulaC9H11ClF2N2O
Molecular Weight236.65 g/mol
Exact Mass236.05
IUPAC Name1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
SMILESCCCCn1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-2-3-4-14-8(10)6(5-15)7(13-14)9(11)12/h5,9H,2-4H2,1H3
InChIKeyWGJHYUAWNJXQSL-UHFFFAOYSA-N
XLogP3.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-1,3-dimethylpyrazole-4-carboxaldehyde
CID 2777397
5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 1474979
5-Chloro-1,3-dimethyl-1h-pyrazole-4-carbonyl chloride
CID 11745492
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 1478459
5-chloro-N,N,1-trimethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 4329180
N-allyl-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 4329181
1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carbaldehyde
CID 3747293
5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde
CID 5015913
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 18975489
5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
CID 23337905
5-chloro-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde
CID 126995133
1-ethyl-5-fluoro-3-methyl-1H-pyrazole-4-carbaldehyde
CID 119056208

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde (CID 62881902) is 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde is CCCCn1nc(C(F)F)c(C=O)c1Cl.
What is the InChIKey of 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is WGJHYUAWNJXQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2N2O/c1-2-3-4-14-8(10)6(5-15)7(13-14)9(11)12/h5,9H,2-4H2,1H3.
What are the key properties of 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 236.65 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62881902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).