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

C9H11ClF2N2O — CID 62881896

IUPAC1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)n1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-9(2,3)14-7(10)5(4-15)6(13-14)8(11)12/h4,8H,1-3H3
InChIKeyCTFMKGUXDMGOBR-UHFFFAOYSA-N
MW236.65 g/mol
LogP3.04
Rot. Bonds2

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

1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 62881896) has the molecular formula C9H11ClF2N2O and a molecular weight of 236.65 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
PubChem CID62881896
Molecular FormulaC9H11ClF2N2O
Molecular Weight236.65 g/mol
Exact Mass236.05
IUPAC Name1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)n1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-9(2,3)14-7(10)5(4-15)6(13-14)8(11)12/h4,8H,1-3H3
InChIKeyCTFMKGUXDMGOBR-UHFFFAOYSA-N
XLogP3.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 53.04
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-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 1478459
5-chloro-N,N,1-trimethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 4329180
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-chloro-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde
CID 126995133
5-chloro-1-(2-chloroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
CID 145867134
1-tert-butyl-5-chloro-3-trifluoromethyl-1H-pyrazole-4-carboaldehyde
CID 17862922
5-Chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxaldehyde
CID 19080746
5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 19754692
5-Chloro-3-methyl-1-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 22562096
5-Chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 43145871

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde (CID 62881896) is 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde is CC(C)(C)n1nc(C(F)F)c(C=O)c1Cl.
What is the InChIKey of 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is CTFMKGUXDMGOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2N2O/c1-9(2,3)14-7(10)5(4-15)6(13-14)8(11)12/h4,8H,1-3H3.
What are the key properties of 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde?
1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 236.65 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62881896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).