1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole

C15H10ClF3N2O — CID 162553856

IUPAC1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole
SMILESC#C/C=C(\OC)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C15H10ClF3N2O/c1-3-6-13(22-2)12-9-14(15(17,18)19)20-21(12)11-8-5-4-7-10(11)16/h1,4-9H,2H3/b13-6-
InChIKeyMVRSWVFTBWCYKG-MLPAPPSSSA-N
MW326.71 g/mol
LogP4.16
Rot. Bonds3

About 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole

1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole (PubChem CID 162553856) has the molecular formula C15H10ClF3N2O and a molecular weight of 326.71 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole
PubChem CID162553856
Molecular FormulaC15H10ClF3N2O
Molecular Weight326.71 g/mol
Exact Mass326.04
IUPAC Name1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole
SMILESC#C/C=C(\OC)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C15H10ClF3N2O/c1-3-6-13(22-2)12-9-14(15(17,18)19)20-21(12)11-8-5-4-7-10(11)16/h1,4-9H,2H3/b13-6-
InChIKeyMVRSWVFTBWCYKG-MLPAPPSSSA-N
XLogP4.16
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.71
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
N-(4-bromophenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240027
benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
CID 59240254
1-(2-chlorophenyl)-N-(2-phenoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458628
1-(2-chlorophenyl)-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458231
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652
1-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 67338684
[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 57458673
1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90730308
1-(2-chlorophenyl)-N-(1-naphthalen-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 76546077
1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 57458230
1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 71094273

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole (CID 162553856) is 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole is C#C/C=C(\OC)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is MVRSWVFTBWCYKG-MLPAPPSSSA-N. The full InChI is InChI=1S/C15H10ClF3N2O/c1-3-6-13(22-2)12-9-14(15(17,18)19)20-21(12)11-8-5-4-7-10(11)16/h1,4-9H,2H3/b13-6-.
What are the key properties of 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 326.71 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 162553856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).