1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid

C27H21ClN2O6 — CID 54486896

IUPAC1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)Cc1ccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)cc1
InChIInChI=1S/C27H21ClN2O6/c28-21-13-23-22(35-15-36-23)12-19(21)11-20-25(18-4-2-1-3-5-18)29-30(26(20)27(33)34)14-17-8-6-16(7-9-17)10-24(31)32/h1-9,12-13H,10-11,14-15H2,(H,31,32)(H,33,34)
InChIKeyXSYGOVNYSBBLKQ-UHFFFAOYSA-N
MW504.93 g/mol
LogP4.90
Rot. Bonds8

About 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid

1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid (PubChem CID 54486896) has the molecular formula C27H21ClN2O6 and a molecular weight of 504.93 g/mol. Its IUPAC name is 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid
PubChem CID54486896
Molecular FormulaC27H21ClN2O6
Molecular Weight504.93 g/mol
Exact Mass504.11
IUPAC Name1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)Cc1ccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)cc1
InChIInChI=1S/C27H21ClN2O6/c28-21-13-23-22(35-15-36-23)12-19(21)11-20-25(18-4-2-1-3-5-18)29-30(26(20)27(33)34)14-17-8-6-16(7-9-17)10-24(31)32/h1-9,12-13H,10-11,14-15H2,(H,31,32)(H,33,34)
InChIKeyXSYGOVNYSBBLKQ-UHFFFAOYSA-N
XLogP4.90
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid (CID 54486896) is 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid is O=C(O)Cc1ccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)cc1.
What is the InChIKey of 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is XSYGOVNYSBBLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O6/c28-21-13-23-22(35-15-36-23)12-19(21)11-20-25(18-4-2-1-3-5-18)29-30(26(20)27(33)34)14-17-8-6-16(7-9-17)10-24(31)32/h1-9,12-13H,10-11,14-15H2,(H,31,32)(H,33,34).
What are the key properties of 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid?
1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 504.93 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 54486896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).