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

C16H11ClN6O2 — CID 150439695

IUPAC4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESN#CCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C16H11ClN6O2/c17-13-8-19-16(21-12-7-20-23(9-12)6-5-18)22-14(13)10-1-3-11(4-2-10)15(24)25/h1-4,7-9H,6H2,(H,24,25)(H,19,21,22)
InChIKeyHLMWIZVDVPZYCX-UHFFFAOYSA-N
MW354.76 g/mol
LogP2.96
Rot. Bonds5

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

4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 150439695) has the molecular formula C16H11ClN6O2 and a molecular weight of 354.76 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID150439695
Molecular FormulaC16H11ClN6O2
Molecular Weight354.76 g/mol
Exact Mass354.06
IUPAC Name4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESN#CCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C16H11ClN6O2/c17-13-8-19-16(21-12-7-20-23(9-12)6-5-18)22-14(13)10-1-3-11(4-2-10)15(24)25/h1-4,7-9H,6H2,(H,24,25)(H,19,21,22)
InChIKeyHLMWIZVDVPZYCX-UHFFFAOYSA-N
XLogP2.96
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 52.96
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-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 150439695) is 4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is N#CCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1.
What is the InChIKey of 4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is HLMWIZVDVPZYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O2/c17-13-8-19-16(21-12-7-20-23(9-12)6-5-18)22-14(13)10-1-3-11(4-2-10)15(24)25/h1-4,7-9H,6H2,(H,24,25)(H,19,21,22).
What are the key properties of 4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 354.76 g/mol, XLogP of 2.96, 5 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-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150439695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).