4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid

C23H17FN4O4 — CID 166175645

IUPAC4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2CNc2ncccc2F)cc1
InChIInChI=1S/C23H17FN4O4/c24-19-2-1-11-25-21(19)26-12-17-13-28(18-9-7-16(8-10-18)23(31)32)27-20(17)14-3-5-15(6-4-14)22(29)30/h1-11,13H,12H2,(H,25,26)(H,29,30)(H,31,32)
InChIKeyTXDRZKCSHYYVLG-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.08
Rot. Bonds7

About 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid

4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid (PubChem CID 166175645) has the molecular formula C23H17FN4O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid
PubChem CID166175645
Molecular FormulaC23H17FN4O4
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2CNc2ncccc2F)cc1
InChIInChI=1S/C23H17FN4O4/c24-19-2-1-11-25-21(19)26-12-17-13-28(18-9-7-16(8-10-18)23(31)32)27-20(17)14-3-5-15(6-4-14)22(29)30/h1-11,13H,12H2,(H,25,26)(H,29,30)(H,31,32)
InChIKeyTXDRZKCSHYYVLG-UHFFFAOYSA-N
XLogP4.08
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
4-[[5-Fluoro-4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155510791
4-[(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 845965
4-(4-(Pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)benzoic acid
CID 10308706
4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid
CID 44448320

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid (CID 166175645) is 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2CNc2ncccc2F)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is TXDRZKCSHYYVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4/c24-19-2-1-11-25-21(19)26-12-17-13-28(18-9-7-16(8-10-18)23(31)32)27-20(17)14-3-5-15(6-4-14)22(29)30/h1-11,13H,12H2,(H,25,26)(H,29,30)(H,31,32).
What are the key properties of 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 432.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 166175645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).