4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine

C11H17N3 — CID 123684139

IUPAC4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine
SMILESC=CC(=C)c1c(N)n[nH]c1CC(C)C
InChIInChI=1S/C11H17N3/c1-5-8(4)10-9(6-7(2)3)13-14-11(10)12/h5,7H,1,4,6H2,2-3H3,(H3,12,13,14)
InChIKeyOGXWIPUTWARTOF-UHFFFAOYSA-N
MW191.28 g/mol
LogP2.39
Rot. Bonds4

About 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine

4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine (PubChem CID 123684139) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine
PubChem CID123684139
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine
SMILESC=CC(=C)c1c(N)n[nH]c1CC(C)C
InChIInChI=1S/C11H17N3/c1-5-8(4)10-9(6-7(2)3)13-14-11(10)12/h5,7H,1,4,6H2,2-3H3,(H3,12,13,14)
InChIKeyOGXWIPUTWARTOF-UHFFFAOYSA-N
XLogP2.39
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine?
The IUPAC name of 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine (CID 123684139) is 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine?
The canonical SMILES for 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine is C=CC(=C)c1c(N)n[nH]c1CC(C)C.
What is the InChIKey of 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine?
The InChIKey is OGXWIPUTWARTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-5-8(4)10-9(6-7(2)3)13-14-11(10)12/h5,7H,1,4,6H2,2-3H3,(H3,12,13,14).
What are the key properties of 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine?
4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine has a molecular weight of 191.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-5-(2-methylpropyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 123684139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).