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

C9H11ClF2N2O — CID 62879856

IUPAC5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-5(2)3-14-8(10)6(4-15)7(13-14)9(11)12/h4-5,9H,3H2,1-2H3
InChIKeyNHLIDHIWHFVKCM-UHFFFAOYSA-N
MW236.65 g/mol
LogP2.94
Rot. Bonds4

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

5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 62879856) has the molecular formula C9H11ClF2N2O and a molecular weight of 236.65 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID62879856
Molecular FormulaC9H11ClF2N2O
Molecular Weight236.65 g/mol
Exact Mass236.05
IUPAC Name5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-5(2)3-14-8(10)6(4-15)7(13-14)9(11)12/h4-5,9H,3H2,1-2H3
InChIKeyNHLIDHIWHFVKCM-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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
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-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
5-chloro-1-(2-chloroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
CID 145867134
5-chloro-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 47137888

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 62879856) is 5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is CC(C)Cn1nc(C(F)F)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is NHLIDHIWHFVKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2N2O/c1-5(2)3-14-8(10)6(4-15)7(13-14)9(11)12/h4-5,9H,3H2,1-2H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 236.65 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62879856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).