2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C21H16FN5O2 — CID 166829281

IUPAC2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC1=C(F)C(c2c(-c3cccc(C#N)c3)nn3ccc(C(=O)O)nc23)=CC(C)N1
InChIInChI=1S/C21H16FN5O2/c1-11-8-15(18(22)12(2)24-11)17-19(14-5-3-4-13(9-14)10-23)26-27-7-6-16(21(28)29)25-20(17)27/h3-9,11,24H,1-2H3,(H,28,29)
InChIKeyMWTHKJSRDKPWBM-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.54
Rot. Bonds3

About 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 166829281) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID166829281
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC1=C(F)C(c2c(-c3cccc(C#N)c3)nn3ccc(C(=O)O)nc23)=CC(C)N1
InChIInChI=1S/C21H16FN5O2/c1-11-8-15(18(22)12(2)24-11)17-19(14-5-3-4-13(9-14)10-23)26-27-7-6-16(21(28)29)25-20(17)27/h3-9,11,24H,1-2H3,(H,28,29)
InChIKeyMWTHKJSRDKPWBM-UHFFFAOYSA-N
XLogP3.54
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 166829281) is 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CC1=C(F)C(c2c(-c3cccc(C#N)c3)nn3ccc(C(=O)O)nc23)=CC(C)N1.
What is the InChIKey of 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is MWTHKJSRDKPWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c1-11-8-15(18(22)12(2)24-11)17-19(14-5-3-4-13(9-14)10-23)26-27-7-6-16(21(28)29)25-20(17)27/h3-9,11,24H,1-2H3,(H,28,29).
What are the key properties of 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 389.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166829281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).