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

C13H10ClF5N2O3 — CID 5044882

IUPAC(4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)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)8-2-4-9(14)5-3-8/h2-5,23H,6H2,1H3
InChIKeyQZWYKTBCRTZJOI-UHFFFAOYSA-N
MW372.68 g/mol
LogP3.38
Rot. Bonds3

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

(4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 5044882) has the molecular formula C13H10ClF5N2O3 and a molecular weight of 372.68 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID5044882
Molecular FormulaC13H10ClF5N2O3
Molecular Weight372.68 g/mol
Exact Mass372.03
IUPAC Name(4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)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)8-2-4-9(14)5-3-8/h2-5,23H,6H2,1H3
InChIKeyQZWYKTBCRTZJOI-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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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 5044882) is (4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)OC(F)(F)F)C1.
What is the InChIKey of (4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is QZWYKTBCRTZJOI-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)8-2-4-9(14)5-3-8/h2-5,23H,6H2,1H3.
What are the key properties of (4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(4-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 (4-chlorophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 5044882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).