1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid

C9H6ClFN4O2 — CID 154464615

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2nc(Cl)ncc2F)cc1C(=O)O
InChIInChI=1S/C9H6ClFN4O2/c1-4-5(8(16)17)3-15(14-4)7-6(11)2-12-9(10)13-7/h2-3H,1H3,(H,16,17)
InChIKeyVPINJVZABNWRBP-UHFFFAOYSA-N
MW256.62 g/mol
LogP1.46
Rot. Bonds2

About 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid

1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 154464615) has the molecular formula C9H6ClFN4O2 and a molecular weight of 256.62 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid
PubChem CID154464615
Molecular FormulaC9H6ClFN4O2
Molecular Weight256.62 g/mol
Exact Mass256.02
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2nc(Cl)ncc2F)cc1C(=O)O
InChIInChI=1S/C9H6ClFN4O2/c1-4-5(8(16)17)3-15(14-4)7-6(11)2-12-9(10)13-7/h2-3H,1H3,(H,16,17)
InChIKeyVPINJVZABNWRBP-UHFFFAOYSA-N
XLogP1.46
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.62
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid (CID 154464615) is 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2nc(Cl)ncc2F)cc1C(=O)O.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is VPINJVZABNWRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN4O2/c1-4-5(8(16)17)3-15(14-4)7-6(11)2-12-9(10)13-7/h2-3H,1H3,(H,16,17).
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid?
1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 256.62 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 154464615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).