1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

C18H17F3N4O2 — CID 121282235

IUPAC1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)O)c(CC(F)(F)F)n3)cc2)c1
InChIInChI=1S/C18H17F3N4O2/c1-12-7-22-24(8-12)9-13-2-4-14(5-3-13)10-25-11-15(17(26)27)16(23-25)6-18(19,20)21/h2-5,7-8,11H,6,9-10H2,1H3,(H,26,27)
InChIKeyZSOAOLHTOYEMDJ-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.29
Rot. Bonds6

About 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 121282235) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID121282235
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)O)c(CC(F)(F)F)n3)cc2)c1
InChIInChI=1S/C18H17F3N4O2/c1-12-7-22-24(8-12)9-13-2-4-14(5-3-13)10-25-11-15(17(26)27)16(23-25)6-18(19,20)21/h2-5,7-8,11H,6,9-10H2,1H3,(H,26,27)
InChIKeyZSOAOLHTOYEMDJ-UHFFFAOYSA-N
XLogP3.29
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 121282235) is 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is Cc1cnn(Cc2ccc(Cn3cc(C(=O)O)c(CC(F)(F)F)n3)cc2)c1.
What is the InChIKey of 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is ZSOAOLHTOYEMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-12-7-22-24(8-12)9-13-2-4-14(5-3-13)10-25-11-15(17(26)27)16(23-25)6-18(19,20)21/h2-5,7-8,11H,6,9-10H2,1H3,(H,26,27).
What are the key properties of 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 378.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 121282235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).