methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate

C12H8ClF3N2O2 — CID 68659336

IUPACmethyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-20-11(19)8-3-2-7(6-9(8)13)18-5-4-10(17-18)12(14,15)16/h2-6H,1H3
InChIKeyNIHOWWGYHSVYDN-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.33
Rot. Bonds2

About methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate

methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 68659336) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID68659336
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Namemethyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-20-11(19)8-3-2-7(6-9(8)13)18-5-4-10(17-18)12(14,15)16/h2-6H,1H3
InChIKeyNIHOWWGYHSVYDN-UHFFFAOYSA-N
XLogP3.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 2780696
4-[4-(ethoxycarbonyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 28819650
2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 10847454
4-(3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 1180478
4-[4-[(3-Chloro-4-methylanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137647951
4-[4-[(3-Chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 164626618
4-[4-[(3-Chloro-4-methylanilino)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
CID 172443331
4-[4-[(3-Chloro-4-fluoroanilino)methyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]benzoic acid
CID 172467464
Methyl 4-(1H-pyrazol-1-yl)benzoate
CID 972639
Ethyl 4-(1H-pyrazol-1-YL)benzoate
CID 973146
methyl 4-chloro-3-((3-formyl-1H-pyrazol-1-yl)methyl)benzoate
CID 139022370
methyl 4-(N,1-dimethyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxamido)benzoate
CID 129738128

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 68659336) is methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is NIHOWWGYHSVYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-20-11(19)8-3-2-7(6-9(8)13)18-5-4-10(17-18)12(14,15)16/h2-6H,1H3.
What are the key properties of methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 304.66 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 68659336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).