4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine

C11H15N3O — CID 90126902

IUPAC4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine
SMILESC#CCO/C(=C(/C)CC)c1cn[nH]c1N
InChIInChI=1S/C11H15N3O/c1-4-6-15-10(8(3)5-2)9-7-13-14-11(9)12/h1,7H,5-6H2,2-3H3,(H3,12,13,14)/b10-8-
InChIKeyMYOFRAXOBRDFQB-NTMALXAHSA-N
MW205.26 g/mol
LogP1.78
Rot. Bonds4

About 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine

4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine (PubChem CID 90126902) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine
PubChem CID90126902
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine
SMILESC#CCO/C(=C(/C)CC)c1cn[nH]c1N
InChIInChI=1S/C11H15N3O/c1-4-6-15-10(8(3)5-2)9-7-13-14-11(9)12/h1,7H,5-6H2,2-3H3,(H3,12,13,14)/b10-8-
InChIKeyMYOFRAXOBRDFQB-NTMALXAHSA-N
XLogP1.78
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine (CID 90126902) is 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine is C#CCO/C(=C(/C)CC)c1cn[nH]c1N.
What is the InChIKey of 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine?
The InChIKey is MYOFRAXOBRDFQB-NTMALXAHSA-N. The full InChI is InChI=1S/C11H15N3O/c1-4-6-15-10(8(3)5-2)9-7-13-14-11(9)12/h1,7H,5-6H2,2-3H3,(H3,12,13,14)/b10-8-.
What are the key properties of 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine?
4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine has a molecular weight of 205.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-methyl-1-prop-2-ynoxybut-1-enyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 90126902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).