4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid

C14H10N4O2 — CID 2761141

IUPAC4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccncn3)cn2)cc1
InChIInChI=1S/C14H10N4O2/c19-14(20)10-1-3-12(4-2-10)18-8-11(7-17-18)13-5-6-15-9-16-13/h1-9H,(H,19,20)
InChIKeyZENWSHQQUNJIGA-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.03
Rot. Bonds3

About 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid

4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid (PubChem CID 2761141) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid
PubChem CID2761141
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccncn3)cn2)cc1
InChIInChI=1S/C14H10N4O2/c19-14(20)10-1-3-12(4-2-10)18-8-11(7-17-18)13-5-6-15-9-16-13/h1-9H,(H,19,20)
InChIKeyZENWSHQQUNJIGA-UHFFFAOYSA-N
XLogP2.03
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzoic acid
CID 743045
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-(5-p-tolyl-1H-pyrazol-1-yl)isonicotinic acid
CID 76901247
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-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 752171
4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid (CID 2761141) is 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2cc(-c3ccncn3)cn2)cc1.
What is the InChIKey of 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid?
The InChIKey is ZENWSHQQUNJIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-14(20)10-1-3-12(4-2-10)18-8-11(7-17-18)13-5-6-15-9-16-13/h1-9H,(H,19,20).
What are the key properties of 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid?
4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid has a molecular weight of 266.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 2761141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).