3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

C14H14ClFN2O — CID 43145825

IUPAC3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H14ClFN2O/c1-9(2)6-18-7-11(8-19)14(17-18)10-3-4-13(16)12(15)5-10/h3-5,7-9H,6H2,1-2H3
InChIKeyKKRMQRPPTADWSP-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.81
Rot. Bonds4

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

3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 43145825) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID43145825
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H14ClFN2O/c1-9(2)6-18-7-11(8-19)14(17-18)10-3-4-13(16)12(15)5-10/h3-5,7-9H,6H2,1-2H3
InChIKeyKKRMQRPPTADWSP-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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

3-(4-chlorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43328609
3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82880118
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
CID 61270717
3-(4-tert-butylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43145832
1-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 43328598
3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82878478
1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
CID 79820543
3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 43328623
3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 63566619
4-bromo-3-(3-chloro-4-fluorophenyl)-1-(2,2-difluoroethyl)pyrazole
CID 134202483
3-(4-propan-2-ylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266287
1-butyl-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
CID 61271462

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 43145825) is 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is CC(C)Cn1cc(C=O)c(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is KKRMQRPPTADWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-9(2)6-18-7-11(8-19)14(17-18)10-3-4-13(16)12(15)5-10/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 280.73 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43145825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).