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

C20H18N2O4 — CID 71462461

IUPAC4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C20H18N2O4/c1-12-17(19(20(25)26)22-21-12)10-14-3-2-4-16(9-14)15-7-5-13(6-8-15)11-18(23)24/h2-9H,10-11H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyWERFAFVTBBGPRF-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.30
Rot. Bonds6

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

4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 71462461) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID71462461
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C20H18N2O4/c1-12-17(19(20(25)26)22-21-12)10-14-3-2-4-16(9-14)15-7-5-13(6-8-15)11-18(23)24/h2-9H,10-11H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyWERFAFVTBBGPRF-UHFFFAOYSA-N
XLogP3.30
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (CID 71462461) is 4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is WERFAFVTBBGPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-17(19(20(25)26)22-21-12)10-14-3-2-4-16(9-14)15-7-5-13(6-8-15)11-18(23)24/h2-9H,10-11H2,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71462461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).