4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid

C30H22N4O8 — CID 71231192

IUPAC4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2CC(=O)O)cc1
InChIInChI=1S/C30H22N4O8/c35-27(36)15-33-25(13-23(31-33)17-1-9-21(10-2-17)29(39)40)19-5-7-20(8-6-19)26-14-24(32-34(26)16-28(37)38)18-3-11-22(12-4-18)30(41)42/h1-14H,15-16H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyAYVYMHJFBSDACR-UHFFFAOYSA-N
MW566.53 g/mol
LogP4.31
Rot. Bonds10

About 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid

4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 71231192) has the molecular formula C30H22N4O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid
PubChem CID71231192
Molecular FormulaC30H22N4O8
Molecular Weight566.53 g/mol
Exact Mass566.14
IUPAC Name4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2CC(=O)O)cc1
InChIInChI=1S/C30H22N4O8/c35-27(36)15-33-25(13-23(31-33)17-1-9-21(10-2-17)29(39)40)19-5-7-20(8-6-19)26-14-24(32-34(26)16-28(37)38)18-3-11-22(12-4-18)30(41)42/h1-14H,15-16H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyAYVYMHJFBSDACR-UHFFFAOYSA-N
XLogP4.31
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid (CID 71231192) is 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid is O=C(O)Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2CC(=O)O)cc1.
What is the InChIKey of 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is AYVYMHJFBSDACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O8/c35-27(36)15-33-25(13-23(31-33)17-1-9-21(10-2-17)29(39)40)19-5-7-20(8-6-19)26-14-24(32-34(26)16-28(37)38)18-3-11-22(12-4-18)30(41)42/h1-14H,15-16H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid?
4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 566.53 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(carboxymethyl)-5-[4-[1-(carboxymethyl)-3-(4-carboxyphenyl)pyrazol-5-yl]phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 71231192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).