4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid

C9H7ClN4O2 — CID 90383362

IUPAC4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ncncc2Cl)c1C(=O)O
InChIInChI=1S/C9H7ClN4O2/c1-14-8(9(15)16)5(2-13-14)7-6(10)3-11-4-12-7/h2-4H,1H3,(H,15,16)
InChIKeyLVZZHGTVYJATJI-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.23
Rot. Bonds2

About 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid

4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 90383362) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid
PubChem CID90383362
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ncncc2Cl)c1C(=O)O
InChIInChI=1S/C9H7ClN4O2/c1-14-8(9(15)16)5(2-13-14)7-6(10)3-11-4-12-7/h2-4H,1H3,(H,15,16)
InChIKeyLVZZHGTVYJATJI-UHFFFAOYSA-N
XLogP1.23
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid (CID 90383362) is 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid is Cn1ncc(-c2ncncc2Cl)c1C(=O)O.
What is the InChIKey of 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is LVZZHGTVYJATJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c1-14-8(9(15)16)5(2-13-14)7-6(10)3-11-4-12-7/h2-4H,1H3,(H,15,16).
What are the key properties of 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid?
4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 238.63 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 90383362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).