2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid

C13H13ClN2O3 — CID 57115089

IUPAC2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(Cc2nn(CC(=O)O)cc2Cl)cc1
InChIInChI=1S/C13H13ClN2O3/c1-19-10-4-2-9(3-5-10)6-12-11(14)7-16(15-12)8-13(17)18/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyAINCVGQVTPYMBP-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.22
Rot. Bonds5

About 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid

2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid (PubChem CID 57115089) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid
PubChem CID57115089
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(Cc2nn(CC(=O)O)cc2Cl)cc1
InChIInChI=1S/C13H13ClN2O3/c1-19-10-4-2-9(3-5-10)6-12-11(14)7-16(15-12)8-13(17)18/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyAINCVGQVTPYMBP-UHFFFAOYSA-N
XLogP2.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(4-methoxyphenyl)methyl]tetrazol-2-yl]acetic acid
CID 746025
4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid
CID 57313489
5-chloro-2-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168616
4-chloro-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole
CID 79785349
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
4-[(4-methoxyphenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 96598289
3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
CID 91211734
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 39854132
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
2-[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]acetic acid
CID 86762670
3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19400726

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid (CID 57115089) is 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid is COc1ccc(Cc2nn(CC(=O)O)cc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid?
The InChIKey is AINCVGQVTPYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-19-10-4-2-9(3-5-10)6-12-11(14)7-16(15-12)8-13(17)18/h2-5,7H,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid?
2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid has a molecular weight of 280.71 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 57115089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).