3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C13H13N3O3S — CID 76983966

IUPAC3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(C=CC(=O)O)c1)C(=O)c1ccn[nH]1
InChIInChI=1S/C13H13N3O3S/c1-16(13(19)11-4-5-14-15-11)7-9-6-10(20-8-9)2-3-12(17)18/h2-6,8H,7H2,1H3,(H,14,15)(H,17,18)
InChIKeyOEAARECAGYDDBE-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.84
Rot. Bonds5

About 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76983966) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76983966
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(C=CC(=O)O)c1)C(=O)c1ccn[nH]1
InChIInChI=1S/C13H13N3O3S/c1-16(13(19)11-4-5-14-15-11)7-9-6-10(20-8-9)2-3-12(17)18/h2-6,8H,7H2,1H3,(H,14,15)(H,17,18)
InChIKeyOEAARECAGYDDBE-UHFFFAOYSA-N
XLogP1.84
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76983966) is 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CN(Cc1csc(C=CC(=O)O)c1)C(=O)c1ccn[nH]1.
What is the InChIKey of 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is OEAARECAGYDDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-16(13(19)11-4-5-14-15-11)7-9-6-10(20-8-9)2-3-12(17)18/h2-6,8H,7H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76983966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).