1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol

C8H13N3O — CID 79178902

IUPAC1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1cn[nH]c1N
InChIInChI=1S/C8H13N3O/c1-5(2)3-7(12)6-4-10-11-8(6)9/h4,7,12H,1,3H2,2H3,(H3,9,10,11)
InChIKeyUKAQLJHVSJVPQN-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.99
Rot. Bonds3

About 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol

1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol (PubChem CID 79178902) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol
PubChem CID79178902
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1cn[nH]c1N
InChIInChI=1S/C8H13N3O/c1-5(2)3-7(12)6-4-10-11-8(6)9/h4,7,12H,1,3H2,2H3,(H3,9,10,11)
InChIKeyUKAQLJHVSJVPQN-UHFFFAOYSA-N
XLogP0.99
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol?
The IUPAC name of 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol (CID 79178902) is 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol.
What is the SMILES notation for 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol?
The canonical SMILES for 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol is C=C(C)CC(O)c1cn[nH]c1N.
What is the InChIKey of 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol?
The InChIKey is UKAQLJHVSJVPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-5(2)3-7(12)6-4-10-11-8(6)9/h4,7,12H,1,3H2,2H3,(H3,9,10,11).
What are the key properties of 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol?
1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol has a molecular weight of 167.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-pyrazol-4-yl)-3-methylbut-3-en-1-ol is sourced from PubChem (CID 79178902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).