3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C12H12N4O — CID 140772800

IUPAC3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2C=CC(N)=O)cn1
InChIInChI=1S/C12H12N4O/c1-16-8-10(7-15-16)11-4-5-14-6-9(11)2-3-12(13)17/h2-8H,1H3,(H2,13,17)
InChIKeySAMVZXRRXPSQOE-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.98
Rot. Bonds3

About 3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 140772800) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID140772800
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2C=CC(N)=O)cn1
InChIInChI=1S/C12H12N4O/c1-16-8-10(7-15-16)11-4-5-14-6-9(11)2-3-12(13)17/h2-8H,1H3,(H2,13,17)
InChIKeySAMVZXRRXPSQOE-UHFFFAOYSA-N
XLogP0.98
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
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-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of 3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 140772800) is 3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for 3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is Cn1cc(-c2ccncc2C=CC(N)=O)cn1.
What is the InChIKey of 3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is SAMVZXRRXPSQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16-8-10(7-15-16)11-4-5-14-6-9(11)2-3-12(13)17/h2-8H,1H3,(H2,13,17).
What are the key properties of 3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 228.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 140772800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).