5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid

C19H15F3N2O3 — CID 71451736

IUPAC5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H15F3N2O3/c1-11-16(17(18(25)26)24-23-11)10-12-3-2-4-14(9-12)13-5-7-15(8-6-13)27-19(20,21)22/h2-9H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyAISPHNQYOHIERK-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.57
Rot. Bonds5

About 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid

5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 71451736) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID71451736
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H15F3N2O3/c1-11-16(17(18(25)26)24-23-11)10-12-3-2-4-14(9-12)13-5-7-15(8-6-13)27-19(20,21)22/h2-9H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyAISPHNQYOHIERK-UHFFFAOYSA-N
XLogP4.57
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid (CID 71451736) is 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is AISPHNQYOHIERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c1-11-16(17(18(25)26)24-23-11)10-12-3-2-4-14(9-12)13-5-7-15(8-6-13)27-19(20,21)22/h2-9H,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 376.33 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71451736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).