5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride

C13H10ClF3N2O — CID 164819969

IUPAC5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride
SMILESO=C(Cl)c1cc(CCc2ccc(C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C13H10ClF3N2O/c14-12(20)11-7-10(18-19-11)6-3-8-1-4-9(5-2-8)13(15,16)17/h1-2,4-5,7H,3,6H2,(H,18,19)
InChIKeyDNEAHCNITJTWED-UHFFFAOYSA-N
MW302.68 g/mol
LogP3.59
Rot. Bonds4

About 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride

5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride (PubChem CID 164819969) has the molecular formula C13H10ClF3N2O and a molecular weight of 302.68 g/mol. Its IUPAC name is 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride
PubChem CID164819969
Molecular FormulaC13H10ClF3N2O
Molecular Weight302.68 g/mol
Exact Mass302.04
IUPAC Name5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride
SMILESO=C(Cl)c1cc(CCc2ccc(C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C13H10ClF3N2O/c14-12(20)11-7-10(18-19-11)6-3-8-1-4-9(5-2-8)13(15,16)17/h1-2,4-5,7H,3,6H2,(H,18,19)
InChIKeyDNEAHCNITJTWED-UHFFFAOYSA-N
XLogP3.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
4-[4-(trifluoromethyl)phenyl]butanoyl chloride
CID 165349049
2-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid
CID 67540894
1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone
CID 115093128
2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-imidazole-5-carboxylic acid
CID 18469019
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
N-[4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 110475487
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
3,5-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 167936191
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride?
The IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride (CID 164819969) is 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride.
What is the SMILES notation for 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride?
The canonical SMILES for 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride is O=C(Cl)c1cc(CCc2ccc(C(F)(F)F)cc2)[nH]n1.
What is the InChIKey of 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride?
The InChIKey is DNEAHCNITJTWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O/c14-12(20)11-7-10(18-19-11)6-3-8-1-4-9(5-2-8)13(15,16)17/h1-2,4-5,7H,3,6H2,(H,18,19).
What are the key properties of 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride?
5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride has a molecular weight of 302.68 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl chloride is sourced from PubChem (CID 164819969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).