1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid

C16H13ClN4O2 — CID 56767748

IUPAC1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid
SMILESCc1nc(-c2cccc(Cl)c2)nc(-n2ccc(C(=O)O)n2)c1C
InChIInChI=1S/C16H13ClN4O2/c1-9-10(2)18-14(11-4-3-5-12(17)8-11)19-15(9)21-7-6-13(20-21)16(22)23/h3-8H,1-2H3,(H,22,23)
InChIKeyAVIOZDNNQIXEMR-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.30
Rot. Bonds3

About 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid

1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid (PubChem CID 56767748) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid
PubChem CID56767748
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid
SMILESCc1nc(-c2cccc(Cl)c2)nc(-n2ccc(C(=O)O)n2)c1C
InChIInChI=1S/C16H13ClN4O2/c1-9-10(2)18-14(11-4-3-5-12(17)8-11)19-15(9)21-7-6-13(20-21)16(22)23/h3-8H,1-2H3,(H,22,23)
InChIKeyAVIOZDNNQIXEMR-UHFFFAOYSA-N
XLogP3.30
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid (CID 56767748) is 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid is Cc1nc(-c2cccc(Cl)c2)nc(-n2ccc(C(=O)O)n2)c1C.
What is the InChIKey of 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid?
The InChIKey is AVIOZDNNQIXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-9-10(2)18-14(11-4-3-5-12(17)8-11)19-15(9)21-7-6-13(20-21)16(22)23/h3-8H,1-2H3,(H,22,23).
What are the key properties of 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid?
1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid has a molecular weight of 328.76 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 56767748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).