3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H13N3O3S — CID 76989072

IUPAC3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCn1nccc1CNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H13N3O3S/c1-16-9(6-7-15-16)8-14-13(19)11-4-2-10(20-11)3-5-12(17)18/h2-7H,8H2,1H3,(H,14,19)(H,17,18)
InChIKeyQTGIETZVLCEEPB-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.51
Rot. Bonds5

About 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76989072) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76989072
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCn1nccc1CNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H13N3O3S/c1-16-9(6-7-15-16)8-14-13(19)11-4-2-10(20-11)3-5-12(17)18/h2-7H,8H2,1H3,(H,14,19)(H,17,18)
InChIKeyQTGIETZVLCEEPB-UHFFFAOYSA-N
XLogP1.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76930156
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691
3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907200
(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375248
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
(E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 114957413
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 77009155
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid
CID 103252130

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76989072) is 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is Cn1nccc1CNC(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QTGIETZVLCEEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-16-9(6-7-15-16)8-14-13(19)11-4-2-10(20-11)3-5-12(17)18/h2-7H,8H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76989072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).