4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid

C14H10ClN5O2 — CID 151311084

IUPAC4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2Cl)cc1
InChIInChI=1S/C14H10ClN5O2/c15-11-7-16-14(19-10-5-17-18-6-10)20-12(11)8-1-3-9(4-2-8)13(21)22/h1-7H,(H,17,18)(H,21,22)(H,16,19,20)
InChIKeyOELILYUMUBJEHS-UHFFFAOYSA-N
MW315.72 g/mol
LogP2.96
Rot. Bonds4

About 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid

4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid (PubChem CID 151311084) has the molecular formula C14H10ClN5O2 and a molecular weight of 315.72 g/mol. Its IUPAC name is 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid
PubChem CID151311084
Molecular FormulaC14H10ClN5O2
Molecular Weight315.72 g/mol
Exact Mass315.05
IUPAC Name4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2Cl)cc1
InChIInChI=1S/C14H10ClN5O2/c15-11-7-16-14(19-10-5-17-18-6-10)20-12(11)8-1-3-9(4-2-8)13(21)22/h1-7H,(H,17,18)(H,21,22)(H,16,19,20)
InChIKeyOELILYUMUBJEHS-UHFFFAOYSA-N
XLogP2.96
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid (CID 151311084) is 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2Cl)cc1.
What is the InChIKey of 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid?
The InChIKey is OELILYUMUBJEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O2/c15-11-7-16-14(19-10-5-17-18-6-10)20-12(11)8-1-3-9(4-2-8)13(21)22/h1-7H,(H,17,18)(H,21,22)(H,16,19,20).
What are the key properties of 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid?
4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid has a molecular weight of 315.72 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 151311084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).