2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C20H21N5O2 — CID 136590647

IUPAC2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nn(-c2ccccn2)c(C)c1C=Cc1ncc(C(=O)O)c(C(C)C)n1
InChIInChI=1S/C20H21N5O2/c1-12(2)19-16(20(26)27)11-22-17(23-19)9-8-15-13(3)24-25(14(15)4)18-7-5-6-10-21-18/h5-12H,1-4H3,(H,26,27)
InChIKeyLKNTYHHJJFVONZ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.67
Rot. Bonds5

About 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 136590647) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID136590647
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nn(-c2ccccn2)c(C)c1C=Cc1ncc(C(=O)O)c(C(C)C)n1
InChIInChI=1S/C20H21N5O2/c1-12(2)19-16(20(26)27)11-22-17(23-19)9-8-15-13(3)24-25(14(15)4)18-7-5-6-10-21-18/h5-12H,1-4H3,(H,26,27)
InChIKeyLKNTYHHJJFVONZ-UHFFFAOYSA-N
XLogP3.67
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 136590647) is 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nn(-c2ccccn2)c(C)c1C=Cc1ncc(C(=O)O)c(C(C)C)n1.
What is the InChIKey of 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is LKNTYHHJJFVONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12(2)19-16(20(26)27)11-22-17(23-19)9-8-15-13(3)24-25(14(15)4)18-7-5-6-10-21-18/h5-12H,1-4H3,(H,26,27).
What are the key properties of 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 136590647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).