4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane

C9H13N3 — CID 143402563

IUPAC4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane
SMILESC.C#CNc1n[nH]c(C)c1C=C
InChIInChI=1S/C8H9N3.CH4/c1-4-7-6(3)10-11-8(7)9-5-2;/h2,4H,1H2,3H3,(H2,9,10,11);1H4
InChIKeyKRWQTXOSQDZTKN-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.00
Rot. Bonds2

About 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane

4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane (PubChem CID 143402563) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane.

Molecular Properties

Compound Name4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane
PubChem CID143402563
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane
SMILESC.C#CNc1n[nH]c(C)c1C=C
InChIInChI=1S/C8H9N3.CH4/c1-4-7-6(3)10-11-8(7)9-5-2;/h2,4H,1H2,3H3,(H2,9,10,11);1H4
InChIKeyKRWQTXOSQDZTKN-UHFFFAOYSA-N
XLogP2.00
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane?
The IUPAC name of 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane (CID 143402563) is 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane.
What is the SMILES notation for 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane?
The canonical SMILES for 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane is C.C#CNc1n[nH]c(C)c1C=C.
What is the InChIKey of 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane?
The InChIKey is KRWQTXOSQDZTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3.CH4/c1-4-7-6(3)10-11-8(7)9-5-2;/h2,4H,1H2,3H3,(H2,9,10,11);1H4.
What are the key properties of 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane?
4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane has a molecular weight of 163.22 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-N-ethynyl-5-methyl-1H-pyrazol-3-amine;methane is sourced from PubChem (CID 143402563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).