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

C21H19ClN2O3 — CID 118947415

IUPAC2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccc(OCC3CC3C(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClN2O3/c1-13-10-20(24(23-13)17-6-4-16(22)5-7-17)14-2-8-18(9-3-14)27-12-15-11-19(15)21(25)26/h2-10,15,19H,11-12H2,1H3,(H,25,26)
InChIKeyOHBPTYFNLDKHGN-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.60
Rot. Bonds6

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

2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 118947415) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID118947415
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccc(OCC3CC3C(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClN2O3/c1-13-10-20(24(23-13)17-6-4-16(22)5-7-17)14-2-8-18(9-3-14)27-12-15-11-19(15)21(25)26/h2-10,15,19H,11-12H2,1H3,(H,25,26)
InChIKeyOHBPTYFNLDKHGN-UHFFFAOYSA-N
XLogP4.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
4-[2-[5-Phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
CID 71567505
4-[2-[1-(3-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567509
FABP3 inhibitor MF1
CID 131974620
4-[2-(1,5-Diphenylpyrazol-3-yl)phenoxy]butanoic acid
CID 71567251
Fabp-IN-2
CID 71567507
US10709688, Ligand 6
CID 137455875
2-[1-[[4-[(3-Chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071833
US10709688, Ligand 5
CID 131974557
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 24271185
4-[2-[5-(4-Chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567246
4-[2-[5-(4-Methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567249

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 118947415) is 2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2ccc(OCC3CC3C(=O)O)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OHBPTYFNLDKHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13-10-20(24(23-13)17-6-4-16(22)5-7-17)14-2-8-18(9-3-14)27-12-15-11-19(15)21(25)26/h2-10,15,19H,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 382.85 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118947415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).