5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C10H12ClF3N2O — CID 61271690

IUPAC5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCC(CC)n1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C10H12ClF3N2O/c1-3-6(4-2)16-9(11)7(5-17)8(15-16)10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyFERIHKBRLDHXAA-UHFFFAOYSA-N
MW268.67 g/mol
LogP3.73
Rot. Bonds4

About 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 61271690) has the molecular formula C10H12ClF3N2O and a molecular weight of 268.67 g/mol. Its IUPAC name is 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID61271690
Molecular FormulaC10H12ClF3N2O
Molecular Weight268.67 g/mol
Exact Mass268.06
IUPAC Name5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCC(CC)n1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C10H12ClF3N2O/c1-3-6(4-2)16-9(11)7(5-17)8(15-16)10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyFERIHKBRLDHXAA-UHFFFAOYSA-N
XLogP3.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 53.73
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-3-methyl-1-pentan-3-ylpyrazole-4-carbaldehyde
CID 61271689
5-chloro-3-(methoxymethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde
CID 62321030
1-[(2-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 63276747
5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 63266103
5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 43145581
5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 90286803
5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 87289563
3-chloro-5-(difluoromethyl)-1-ethylpyrazole-4-carbaldehyde
CID 153366257
1-(5-bromo-2-pyridinyl)-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 65348183
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
CID 19531891
5-chloro-3-propan-2-yl-1-propylpyrazole-4-carbaldehyde
CID 61267063
1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde
CID 61272654

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 61271690) is 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is CCC(CC)n1nc(C(F)(F)F)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is FERIHKBRLDHXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O/c1-3-6(4-2)16-9(11)7(5-17)8(15-16)10(12,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 268.67 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61271690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).