[5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

C19H18ClF3N2O4S — CID 19599103

IUPAC[5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESC=C(Cl)COc1c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c(C2CC2)nn1C
InChIInChI=1S/C19H18ClF3N2O4S/c1-10(20)9-29-18-15(16(11-4-5-11)24-25(18)2)17(26)13-7-6-12(19(21,22)23)8-14(13)30(3,27)28/h6-8,11H,1,4-5,9H2,2-3H3
InChIKeyHGHPUKUFMYGHOE-UHFFFAOYSA-N
MW462.88 g/mol
LogP4.08
Rot. Bonds7

About [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

[5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 19599103) has the molecular formula C19H18ClF3N2O4S and a molecular weight of 462.88 g/mol. Its IUPAC name is [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID19599103
Molecular FormulaC19H18ClF3N2O4S
Molecular Weight462.88 g/mol
Exact Mass462.06
IUPAC Name[5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESC=C(Cl)COc1c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c(C2CC2)nn1C
InChIInChI=1S/C19H18ClF3N2O4S/c1-10(20)9-29-18-15(16(11-4-5-11)24-25(18)2)17(26)13-7-6-12(19(21,22)23)8-14(13)30(3,27)28/h6-8,11H,1,4-5,9H2,2-3H3
InChIKeyHGHPUKUFMYGHOE-UHFFFAOYSA-N
XLogP4.08
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methanone, (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)-, potassium salt (1:1)
CID 23664786
Bipyrazone
CID 139322738
(5-Cyclopropyl-2-methylpyrazol-3-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
CID 15452084
[5-Cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-3-yl] 4-methylbenzenesulfonate
CID 15452086
4-(4-Trifluoromethyl-2-methylsulfonylbenzoyl)-1-ethyl-3-methyl-5-pyrazolyl tosylate
CID 18466529
[5-Cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]pyrazol-3-yl] 4-methylbenzenesulfonate
CID 19599100
[5-Cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-3-yl] benzenesulfonate
CID 19599104
(3-Cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 19599107
[3-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53781695
[1-Butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53839962
(2-Chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 53921743
[1,3-Dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate
CID 53941236

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (CID 19599103) is [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is C=C(Cl)COc1c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c(C2CC2)nn1C.
What is the InChIKey of [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HGHPUKUFMYGHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O4S/c1-10(20)9-29-18-15(16(11-4-5-11)24-25(18)2)17(26)13-7-6-12(19(21,22)23)8-14(13)30(3,27)28/h6-8,11H,1,4-5,9H2,2-3H3.
What are the key properties of [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
[5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 462.88 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 19599103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).