3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

C15H12FN5O2 — CID 151048109

IUPAC3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCn1cc(Nc2nccc(-c3ccc(C(=O)O)cc3F)n2)cn1
InChIInChI=1S/C15H12FN5O2/c1-21-8-10(7-18-21)19-15-17-5-4-13(20-15)11-3-2-9(14(22)23)6-12(11)16/h2-8H,1H3,(H,22,23)(H,17,19,20)
InChIKeyMDNMEDWGGBUBQL-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.46
Rot. Bonds4

About 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (PubChem CID 151048109) has the molecular formula C15H12FN5O2 and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
PubChem CID151048109
Molecular FormulaC15H12FN5O2
Molecular Weight313.29 g/mol
Exact Mass313.10
IUPAC Name3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCn1cc(Nc2nccc(-c3ccc(C(=O)O)cc3F)n2)cn1
InChIInChI=1S/C15H12FN5O2/c1-21-8-10(7-18-21)19-15-17-5-4-13(20-15)11-3-2-9(14(22)23)6-12(11)16/h2-8H,1H3,(H,22,23)(H,17,19,20)
InChIKeyMDNMEDWGGBUBQL-UHFFFAOYSA-N
XLogP2.46
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (CID 151048109) is 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is Cn1cc(Nc2nccc(-c3ccc(C(=O)O)cc3F)n2)cn1.
What is the InChIKey of 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is MDNMEDWGGBUBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2/c1-21-8-10(7-18-21)19-15-17-5-4-13(20-15)11-3-2-9(14(22)23)6-12(11)16/h2-8H,1H3,(H,22,23)(H,17,19,20).
What are the key properties of 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 313.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 151048109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).