1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid

C11H19N3O2S — CID 63963813

IUPAC1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid
SMILESCSCC(C)CNc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C11H19N3O2S/c1-7(6-17-4)5-12-10-9(11(15)16)8(2)13-14(10)3/h7,12H,5-6H2,1-4H3,(H,15,16)
InChIKeyIDYIDXCNAMAJHQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.84
Rot. Bonds6

About 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid (PubChem CID 63963813) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid
PubChem CID63963813
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid
SMILESCSCC(C)CNc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C11H19N3O2S/c1-7(6-17-4)5-12-10-9(11(15)16)8(2)13-14(10)3/h7,12H,5-6H2,1-4H3,(H,15,16)
InChIKeyIDYIDXCNAMAJHQ-UHFFFAOYSA-N
XLogP1.84
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid (CID 63963813) is 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid is CSCC(C)CNc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid?
The InChIKey is IDYIDXCNAMAJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-7(6-17-4)5-12-10-9(11(15)16)8(2)13-14(10)3/h7,12H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid has a molecular weight of 257.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 63963813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).