4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid

C20H15N5O2 — CID 10291841

IUPAC4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)cc1
InChIInChI=1S/C20H15N5O2/c26-19(27)14-6-8-15(9-7-14)23-20-21-12-10-17(24-20)18-11-13-22-25(18)16-4-2-1-3-5-16/h1-13H,(H,26,27)(H,21,23,24)
InChIKeyWSBFTLUNENPFPN-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.77
Rot. Bonds5

About 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 10291841) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID10291841
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)cc1
InChIInChI=1S/C20H15N5O2/c26-19(27)14-6-8-15(9-7-14)23-20-21-12-10-17(24-20)18-11-13-22-25(18)16-4-2-1-3-5-16/h1-13H,(H,26,27)(H,21,23,24)
InChIKeyWSBFTLUNENPFPN-UHFFFAOYSA-N
XLogP3.77
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid (CID 10291841) is 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is WSBFTLUNENPFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2/c26-19(27)14-6-8-15(9-7-14)23-20-21-12-10-17(24-20)18-11-13-22-25(18)16-4-2-1-3-5-16/h1-13H,(H,26,27)(H,21,23,24).
What are the key properties of 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 10291841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).