5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid

C13H15N3O3S — CID 43356625

IUPAC5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)Cc2c(C)n[nH]c2C)sc1C(=O)O
InChIInChI=1S/C13H15N3O3S/c1-6-4-11(20-12(6)13(18)19)14-10(17)5-9-7(2)15-16-8(9)3/h4H,5H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyCNKCOZKAEHXMLE-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.28
Rot. Bonds4

About 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid

5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid (PubChem CID 43356625) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
PubChem CID43356625
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)Cc2c(C)n[nH]c2C)sc1C(=O)O
InChIInChI=1S/C13H15N3O3S/c1-6-4-11(20-12(6)13(18)19)14-10(17)5-9-7(2)15-16-8(9)3/h4H,5H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyCNKCOZKAEHXMLE-UHFFFAOYSA-N
XLogP2.28
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid (CID 43356625) is 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid is Cc1cc(NC(=O)Cc2c(C)n[nH]c2C)sc1C(=O)O.
What is the InChIKey of 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid?
The InChIKey is CNKCOZKAEHXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-6-4-11(20-12(6)13(18)19)14-10(17)5-9-7(2)15-16-8(9)3/h4H,5H2,1-3H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid?
5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid has a molecular weight of 293.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 43356625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).