4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid

C10H13N3O3 — CID 77102186

IUPAC4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1ccc(C(N)=O)n1)C(=O)O
InChIInChI=1S/C10H13N3O3/c1-2-7(10(15)16)3-5-13-6-4-8(12-13)9(11)14/h3-4,6H,2,5H2,1H3,(H2,11,14)(H,15,16)
InChIKeyIWDUEQSVBWDHAV-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.40
Rot. Bonds5

About 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid

4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid (PubChem CID 77102186) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid
PubChem CID77102186
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1ccc(C(N)=O)n1)C(=O)O
InChIInChI=1S/C10H13N3O3/c1-2-7(10(15)16)3-5-13-6-4-8(12-13)9(11)14/h3-4,6H,2,5H2,1H3,(H2,11,14)(H,15,16)
InChIKeyIWDUEQSVBWDHAV-UHFFFAOYSA-N
XLogP0.40
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.40
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 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid (CID 77102186) is 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid is CCC(=CCn1ccc(C(N)=O)n1)C(=O)O.
What is the InChIKey of 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid?
The InChIKey is IWDUEQSVBWDHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-2-7(10(15)16)3-5-13-6-4-8(12-13)9(11)14/h3-4,6H,2,5H2,1H3,(H2,11,14)(H,15,16).
What are the key properties of 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid?
4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoylpyrazol-1-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).