(E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H13N3O3S — CID 106217899

IUPAC(E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(NC(=O)c1ccc(/C=C/C(=O)O)s1)c1cn[nH]c1
InChIInChI=1S/C13H13N3O3S/c1-8(9-6-14-15-7-9)16-13(19)11-4-2-10(20-11)3-5-12(17)18/h2-8H,1H3,(H,14,15)(H,16,19)(H,17,18)/b5-3+
InChIKeyZTDIQTCQRGAZNB-HWKANZROSA-N
MW291.33 g/mol
LogP2.06
Rot. Bonds5

About (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 106217899) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID106217899
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(NC(=O)c1ccc(/C=C/C(=O)O)s1)c1cn[nH]c1
InChIInChI=1S/C13H13N3O3S/c1-8(9-6-14-15-7-9)16-13(19)11-4-2-10(20-11)3-5-12(17)18/h2-8H,1H3,(H,14,15)(H,16,19)(H,17,18)/b5-3+
InChIKeyZTDIQTCQRGAZNB-HWKANZROSA-N
XLogP2.06
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231052
4,5-dimethyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 113339601
N-[1-(1H-pyrazol-4-yl)ethyl]thieno[3,2-b]thiophene-5-carboxamide
CID 103856618
3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid
CID 106208660
3-[5-(dicyclopropylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907021
2,6-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856631
3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907215
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
(E)-3-(4-aminophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 106212830
4-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106218102
2-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103857029
2-propan-2-yl-N-[1-(1H-pyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 146084407

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 106217899) is (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is CC(NC(=O)c1ccc(/C=C/C(=O)O)s1)c1cn[nH]c1.
What is the InChIKey of (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZTDIQTCQRGAZNB-HWKANZROSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(9-6-14-15-7-9)16-13(19)11-4-2-10(20-11)3-5-12(17)18/h2-8H,1H3,(H,14,15)(H,16,19)(H,17,18)/b5-3+.
What are the key properties of (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 106217899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).