4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C16H14FN5O3 — CID 154940248

IUPAC4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2F)cc1
InChIInChI=1S/C16H14FN5O3/c17-13-8-18-16(20-12-7-19-22(9-12)5-6-23)21-14(13)10-1-3-11(4-2-10)15(24)25/h1-4,7-9,23H,5-6H2,(H,24,25)(H,18,20,21)
InChIKeyGYKBSAMPKBFBDU-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.91
Rot. Bonds6

About 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 154940248) has the molecular formula C16H14FN5O3 and a molecular weight of 343.32 g/mol. Its IUPAC name is 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID154940248
Molecular FormulaC16H14FN5O3
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Name4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2F)cc1
InChIInChI=1S/C16H14FN5O3/c17-13-8-18-16(20-12-7-19-22(9-12)5-6-23)21-14(13)10-1-3-11(4-2-10)15(24)25/h1-4,7-9,23H,5-6H2,(H,24,25)(H,18,20,21)
InChIKeyGYKBSAMPKBFBDU-UHFFFAOYSA-N
XLogP1.91
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 154940248) is 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2F)cc1.
What is the InChIKey of 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is GYKBSAMPKBFBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3/c17-13-8-18-16(20-12-7-19-22(9-12)5-6-23)21-14(13)10-1-3-11(4-2-10)15(24)25/h1-4,7-9,23H,5-6H2,(H,24,25)(H,18,20,21).
What are the key properties of 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 343.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 154940248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).