4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine

C17H24N6 — CID 137250772

IUPAC4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine
SMILESCCCC/N=C1\CC2(C=CC(c3cnn(C)c3)=CC2)N=C(N)N1
InChIInChI=1S/C17H24N6/c1-3-4-9-19-15-10-17(22-16(18)21-15)7-5-13(6-8-17)14-11-20-23(2)12-14/h5-7,11-12H,3-4,8-10H2,1-2H3,(H3,18,19,21,22)
InChIKeyVXGSZNKJPPOKTN-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.01
Rot. Bonds4

About 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine

4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine (PubChem CID 137250772) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine.

Molecular Properties

Compound Name4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine
PubChem CID137250772
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine
SMILESCCCC/N=C1\CC2(C=CC(c3cnn(C)c3)=CC2)N=C(N)N1
InChIInChI=1S/C17H24N6/c1-3-4-9-19-15-10-17(22-16(18)21-15)7-5-13(6-8-17)14-11-20-23(2)12-14/h5-7,11-12H,3-4,8-10H2,1-2H3,(H3,18,19,21,22)
InChIKeyVXGSZNKJPPOKTN-UHFFFAOYSA-N
XLogP2.01
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine?
The IUPAC name of 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine (CID 137250772) is 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine.
What is the SMILES notation for 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine?
The canonical SMILES for 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine is CCCC/N=C1\CC2(C=CC(c3cnn(C)c3)=CC2)N=C(N)N1.
What is the InChIKey of 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine?
The InChIKey is VXGSZNKJPPOKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c1-3-4-9-19-15-10-17(22-16(18)21-15)7-5-13(6-8-17)14-11-20-23(2)12-14/h5-7,11-12H,3-4,8-10H2,1-2H3,(H3,18,19,21,22).
What are the key properties of 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine?
4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine has a molecular weight of 312.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine is sourced from PubChem (CID 137250772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).