(2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C13H10ClF5N2O3 — CID 3557706

IUPAC(2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccccc2Cl)C(O)(C(F)(F)OC(F)(F)F)C1
InChIInChI=1S/C13H10ClF5N2O3/c1-7-6-11(23,12(15,16)24-13(17,18)19)21(20-7)10(22)8-4-2-3-5-9(8)14/h2-5,23H,6H2,1H3
InChIKeyFDENBHVQLFOIGD-UHFFFAOYSA-N
MW372.68 g/mol
LogP3.38
Rot. Bonds3

About (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

(2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 3557706) has the molecular formula C13H10ClF5N2O3 and a molecular weight of 372.68 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID3557706
Molecular FormulaC13H10ClF5N2O3
Molecular Weight372.68 g/mol
Exact Mass372.03
IUPAC Name(2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccccc2Cl)C(O)(C(F)(F)OC(F)(F)F)C1
InChIInChI=1S/C13H10ClF5N2O3/c1-7-6-11(23,12(15,16)24-13(17,18)19)21(20-7)10(22)8-4-2-3-5-9(8)14/h2-5,23H,6H2,1H3
InChIKeyFDENBHVQLFOIGD-UHFFFAOYSA-N
XLogP3.38
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.68
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[difluoro(trifluoromethoxy)methyl]-3-methyl-1-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 5055465
3-butyl-1-(3-chlorobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3123724
ethyl 1-(3-chlorobenzoyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 4029686
1-(3-chlorobenzoyl)-3-ethyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2869338
4-Chlorophenyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)(2-pyrazolinyl) ketone
CID 3110645
2-Pyrazolin-5-ol, 5-tert-butyl-1-(3-chlorobenzoyl)-3-trifluoromethyl-
CID 587136
1-(4-Chlorobenzoyl)-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 587348
(2-chlorophenyl)-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 587408
(3-chlorophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869582
(2-chlorophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2859270
(2-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2859369
(2-chlorophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869353

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 3557706) is (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccccc2Cl)C(O)(C(F)(F)OC(F)(F)F)C1.
What is the InChIKey of (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is FDENBHVQLFOIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF5N2O3/c1-7-6-11(23,12(15,16)24-13(17,18)19)21(20-7)10(22)8-4-2-3-5-9(8)14/h2-5,23H,6H2,1H3.
What are the key properties of (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 372.68 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3557706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).