4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid

C16H13ClN6O3 — CID 148649828

IUPAC4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid
SMILESNC(=O)Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C16H13ClN6O3/c17-12-6-19-16(21-11-5-20-23(7-11)8-13(18)24)22-14(12)9-1-3-10(4-2-9)15(25)26/h1-7H,8H2,(H2,18,24)(H,25,26)(H,19,21,22)
InChIKeyNLRYRDOQCWMOQR-UHFFFAOYSA-N
MW372.77 g/mol
LogP1.92
Rot. Bonds6

About 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid

4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid (PubChem CID 148649828) has the molecular formula C16H13ClN6O3 and a molecular weight of 372.77 g/mol. Its IUPAC name is 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid
PubChem CID148649828
Molecular FormulaC16H13ClN6O3
Molecular Weight372.77 g/mol
Exact Mass372.07
IUPAC Name4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid
SMILESNC(=O)Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C16H13ClN6O3/c17-12-6-19-16(21-11-5-20-23(7-11)8-13(18)24)22-14(12)9-1-3-10(4-2-9)15(25)26/h1-7H,8H2,(H2,18,24)(H,25,26)(H,19,21,22)
InChIKeyNLRYRDOQCWMOQR-UHFFFAOYSA-N
XLogP1.92
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid (CID 148649828) is 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid is NC(=O)Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1.
What is the InChIKey of 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid?
The InChIKey is NLRYRDOQCWMOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3/c17-12-6-19-16(21-11-5-20-23(7-11)8-13(18)24)22-14(12)9-1-3-10(4-2-9)15(25)26/h1-7H,8H2,(H2,18,24)(H,25,26)(H,19,21,22).
What are the key properties of 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid?
4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid has a molecular weight of 372.77 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 148649828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).