3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C14H15N3O3S — CID 76907215

IUPAC3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC(Cn1cccn1)NC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H15N3O3S/c1-10(9-17-8-2-7-15-17)16-14(20)12-5-3-11(21-12)4-6-13(18)19/h2-8,10H,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyBCEAMFXXZOGUAI-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.86
Rot. Bonds6

About 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 76907215) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID76907215
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC(Cn1cccn1)NC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H15N3O3S/c1-10(9-17-8-2-7-15-17)16-14(20)12-5-3-11(21-12)4-6-13(18)19/h2-8,10H,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyBCEAMFXXZOGUAI-UHFFFAOYSA-N
XLogP1.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.86
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

(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231052
2-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)benzoic acid
CID 60940603
5-amino-N-(1-pyrazol-1-ylpropan-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80617127
(E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 109374295
2-amino-6-methyl-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61459501
4-(aminomethyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 43695373
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691
2-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19487864
2,4-diamino-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61459775
3,5-dihydroxy-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103891981

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 76907215) is 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CC(Cn1cccn1)NC(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BCEAMFXXZOGUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-10(9-17-8-2-7-15-17)16-14(20)12-5-3-11(21-12)4-6-13(18)19/h2-8,10H,9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 305.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76907215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).