4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid

C11H11F2N5O2S — CID 177241822

IUPAC4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(Nc2cnn(CC(F)F)c2)n1
InChIInChI=1S/C11H11F2N5O2S/c1-21-11-14-3-7(10(19)20)9(17-11)16-6-2-15-18(4-6)5-8(12)13/h2-4,8H,5H2,1H3,(H,19,20)(H,14,16,17)
InChIKeyKTXYQONYBQJXQO-UHFFFAOYSA-N
MW315.31 g/mol
LogP2.10
Rot. Bonds6

About 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 177241822) has the molecular formula C11H11F2N5O2S and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID177241822
Molecular FormulaC11H11F2N5O2S
Molecular Weight315.31 g/mol
Exact Mass315.06
IUPAC Name4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(Nc2cnn(CC(F)F)c2)n1
InChIInChI=1S/C11H11F2N5O2S/c1-21-11-14-3-7(10(19)20)9(17-11)16-6-2-15-18(4-6)5-8(12)13/h2-4,8H,5H2,1H3,(H,19,20)(H,14,16,17)
InChIKeyKTXYQONYBQJXQO-UHFFFAOYSA-N
XLogP2.10
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 177241822) is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(Nc2cnn(CC(F)F)c2)n1.
What is the InChIKey of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is KTXYQONYBQJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O2S/c1-21-11-14-3-7(10(19)20)9(17-11)16-6-2-15-18(4-6)5-8(12)13/h2-4,8H,5H2,1H3,(H,19,20)(H,14,16,17).
What are the key properties of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 315.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 177241822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).