methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C12H10ClF3N2O3 — CID 46198282

IUPACmethyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCOC(=O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2O3/c1-21-10(19)18-11(20,12(14,15)16)6-9(17-18)7-2-4-8(13)5-3-7/h2-5,20H,6H2,1H3
InChIKeyXKDAVAMQEZAHEC-UHFFFAOYSA-N
MW322.67 g/mol
LogP2.77
Rot. Bonds1

About methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 46198282) has the molecular formula C12H10ClF3N2O3 and a molecular weight of 322.67 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID46198282
Molecular FormulaC12H10ClF3N2O3
Molecular Weight322.67 g/mol
Exact Mass322.03
IUPAC Namemethyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCOC(=O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2O3/c1-21-10(19)18-11(20,12(14,15)16)6-9(17-18)7-2-4-8(13)5-3-7/h2-5,20H,6H2,1H3
InChIKeyXKDAVAMQEZAHEC-UHFFFAOYSA-N
XLogP2.77
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 46198282) is methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is COC(=O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is XKDAVAMQEZAHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O3/c1-21-10(19)18-11(20,12(14,15)16)6-9(17-18)7-2-4-8(13)5-3-7/h2-5,20H,6H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 322.67 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 46198282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).