3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid

C18H15ClF3N3O2 — CID 118167508

IUPAC3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2cnn(C)c2)c1C(F)(F)F
InChIInChI=1S/C18H15ClF3N3O2/c1-10-14(12-3-5-13(19)6-4-12)15(17(26)27)25(16(10)18(20,21)22)9-11-7-23-24(2)8-11/h3-8H,9H2,1-2H3,(H,26,27)
InChIKeyALGMBRWVSRSUFH-UHFFFAOYSA-N
MW397.78 g/mol
LogP4.62
Rot. Bonds4

About 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid

3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 118167508) has the molecular formula C18H15ClF3N3O2 and a molecular weight of 397.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID118167508
Molecular FormulaC18H15ClF3N3O2
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC Name3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2cnn(C)c2)c1C(F)(F)F
InChIInChI=1S/C18H15ClF3N3O2/c1-10-14(12-3-5-13(19)6-4-12)15(17(26)27)25(16(10)18(20,21)22)9-11-7-23-24(2)8-11/h3-8H,9H2,1-2H3,(H,26,27)
InChIKeyALGMBRWVSRSUFH-UHFFFAOYSA-N
XLogP4.62
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-1-ethyl-1H-pyrrole-2-carboxylic acid
CID 90488089
4-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 84699102
4-(4-Chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 13090185
3-(3-Fluoro-5-chloro-2-pyridyl)-4-methyl-5-carboxy-1-methyl-[1H]-pyrazole
CID 21712165
4-[2-[4-[2-(4-Chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid
CID 58357265
2-Chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid
CID 58542572
3-(4-Chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid
CID 67480570
4-[(4-Chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
CID 67487888
4-[(4-Chlorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
CID 68771500
4-[(4-Chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 68776014
1-Benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 86711820
1-(3-chlorobenzyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 86711823

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 118167508) is 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2cnn(C)c2)c1C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is ALGMBRWVSRSUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2/c1-10-14(12-3-5-13(19)6-4-12)15(17(26)27)25(16(10)18(20,21)22)9-11-7-23-24(2)8-11/h3-8H,9H2,1-2H3,(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 397.78 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 118167508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).