(1-but-3-ynylpyrazol-4-yl)methanamine

C8H11N3 — CID 63644007

IUPAC(1-but-3-ynylpyrazol-4-yl)methanamine
SMILESC#CCCn1cc(CN)cn1
InChIInChI=1S/C8H11N3/c1-2-3-4-11-7-8(5-9)6-10-11/h1,6-7H,3-5,9H2
InChIKeyKUTOPXUTABIUML-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.37
Rot. Bonds3

About (1-but-3-ynylpyrazol-4-yl)methanamine

(1-but-3-ynylpyrazol-4-yl)methanamine (PubChem CID 63644007) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is (1-but-3-ynylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(1-but-3-ynylpyrazol-4-yl)methanamine
PubChem CID63644007
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name(1-but-3-ynylpyrazol-4-yl)methanamine
SMILESC#CCCn1cc(CN)cn1
InChIInChI=1S/C8H11N3/c1-2-3-4-11-7-8(5-9)6-10-11/h1,6-7H,3-5,9H2
InChIKeyKUTOPXUTABIUML-UHFFFAOYSA-N
XLogP0.37
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-prop-2-ynylpyrazol-4-yl)methanamine;dihydrochloride
CID 86811710
1-but-3-ynyl-4-propan-2-ylpyrazole
CID 88570779
[1-(2-pyridin-4-ylethyl)pyrazol-4-yl]methanamine
CID 63253968
1-but-3-ynylpyrazole-4-sulfonyl chloride
CID 82911980
(1-hept-6-enylpyrazol-4-yl)methanamine
CID 107010332
[1-(2-cyclohexylethyl)pyrazol-4-yl]methanamine
CID 146194383
[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]methanamine
CID 106729373
N-[(1-propylpyrazol-4-yl)methyl]pent-4-yn-1-amine
CID 103701847
[1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]methanamine
CID 163390202
[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine
CID 62727099
2-[4-(aminomethyl)pyrazol-1-yl]-N-(2-cyanoethyl)acetamide
CID 63253370
1-pent-4-ynyl-4-(trifluoromethyl)pyrazole
CID 115872260

Frequently Asked Questions

What is the IUPAC name of (1-but-3-ynylpyrazol-4-yl)methanamine?
The IUPAC name of (1-but-3-ynylpyrazol-4-yl)methanamine (CID 63644007) is (1-but-3-ynylpyrazol-4-yl)methanamine.
What is the SMILES notation for (1-but-3-ynylpyrazol-4-yl)methanamine?
The canonical SMILES for (1-but-3-ynylpyrazol-4-yl)methanamine is C#CCCn1cc(CN)cn1.
What is the InChIKey of (1-but-3-ynylpyrazol-4-yl)methanamine?
The InChIKey is KUTOPXUTABIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-2-3-4-11-7-8(5-9)6-10-11/h1,6-7H,3-5,9H2.
What are the key properties of (1-but-3-ynylpyrazol-4-yl)methanamine?
(1-but-3-ynylpyrazol-4-yl)methanamine has a molecular weight of 149.20 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-ynylpyrazol-4-yl)methanamine is sourced from PubChem (CID 63644007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).