4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C17H13ClN6O2 — CID 149124007

IUPAC4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESN#CCCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C17H13ClN6O2/c18-14-9-20-17(22-13-8-21-24(10-13)7-1-6-19)23-15(14)11-2-4-12(5-3-11)16(25)26/h2-5,8-10H,1,7H2,(H,25,26)(H,20,22,23)
InChIKeyRANJHIJDBGSGDO-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.35
Rot. Bonds6

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

4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 149124007) has the molecular formula C17H13ClN6O2 and a molecular weight of 368.78 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID149124007
Molecular FormulaC17H13ClN6O2
Molecular Weight368.78 g/mol
Exact Mass368.08
IUPAC Name4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESN#CCCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C17H13ClN6O2/c18-14-9-20-17(22-13-8-21-24(10-13)7-1-6-19)23-15(14)11-2-4-12(5-3-11)16(25)26/h2-5,8-10H,1,7H2,(H,25,26)(H,20,22,23)
InChIKeyRANJHIJDBGSGDO-UHFFFAOYSA-N
XLogP3.35
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 149124007) is 4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is N#CCCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1.
What is the InChIKey of 4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is RANJHIJDBGSGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2/c18-14-9-20-17(22-13-8-21-24(10-13)7-1-6-19)23-15(14)11-2-4-12(5-3-11)16(25)26/h2-5,8-10H,1,7H2,(H,25,26)(H,20,22,23).
What are the key properties of 4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 368.78 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 149124007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).