1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C13H11F3N2O2 — CID 43471149

IUPAC1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(Cn2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-2-4-9(5-3-8)7-18-11(13(14,15)16)10(6-17-18)12(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeyLNBAMCRTRSSNST-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.96
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 43471149) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID43471149
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(Cn2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-2-4-9(5-3-8)7-18-11(13(14,15)16)10(6-17-18)12(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeyLNBAMCRTRSSNST-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid
CID 6618829
1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 67088171
ethyl 1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 171089805
[2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid
CID 87372060
1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 61270535
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336
1-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112807606
[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanol
CID 82203256
1-benzyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 113220360
1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 58972822

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 43471149) is 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(Cn2ncc(C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is LNBAMCRTRSSNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-2-4-9(5-3-8)7-18-11(13(14,15)16)10(6-17-18)12(19)20/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 284.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43471149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).