(E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine

C10H17N5 — CID 138457602

IUPAC(E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine
SMILESCC(=N\CCc1ccn(C)n1)/C(N)=C\N
InChIInChI=1S/C10H17N5/c1-8(10(12)7-11)13-5-3-9-4-6-15(2)14-9/h4,6-7H,3,5,11-12H2,1-2H3/b10-7+,13-8+
InChIKeySDBBDHNKGFMHMG-OOHIBURESA-N
MW207.28 g/mol
LogP0.18
Rot. Bonds4

About (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine

(E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine (PubChem CID 138457602) has the molecular formula C10H17N5 and a molecular weight of 207.28 g/mol. Its IUPAC name is (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine
PubChem CID138457602
Molecular FormulaC10H17N5
Molecular Weight207.28 g/mol
Exact Mass207.15
IUPAC Name(E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine
SMILESCC(=N\CCc1ccn(C)n1)/C(N)=C\N
InChIInChI=1S/C10H17N5/c1-8(10(12)7-11)13-5-3-9-4-6-15(2)14-9/h4,6-7H,3,5,11-12H2,1-2H3/b10-7+,13-8+
InChIKeySDBBDHNKGFMHMG-OOHIBURESA-N
XLogP0.18
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine?
The IUPAC name of (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine (CID 138457602) is (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine.
What is the SMILES notation for (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine?
The canonical SMILES for (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine is CC(=N\CCc1ccn(C)n1)/C(N)=C\N.
What is the InChIKey of (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine?
The InChIKey is SDBBDHNKGFMHMG-OOHIBURESA-N. The full InChI is InChI=1S/C10H17N5/c1-8(10(12)7-11)13-5-3-9-4-6-15(2)14-9/h4,6-7H,3,5,11-12H2,1-2H3/b10-7+,13-8+.
What are the key properties of (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine?
(E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine has a molecular weight of 207.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-methylpyrazol-3-yl)ethylimino]but-1-ene-1,2-diamine is sourced from PubChem (CID 138457602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).