2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine

C7H12N6 — CID 137266602

IUPAC2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine
SMILESCC/C(=N\N=C(N)N)c1cn[nH]c1
InChIInChI=1S/C7H12N6/c1-2-6(12-13-7(8)9)5-3-10-11-4-5/h3-4H,2H2,1H3,(H,10,11)(H4,8,9,13)/b12-6+
InChIKeyZMKNFSJLQFGVSC-WUXMJOGZSA-N
MW180.22 g/mol
LogP-0.20
Rot. Bonds3

About 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine

2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine (PubChem CID 137266602) has the molecular formula C7H12N6 and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine
PubChem CID137266602
Molecular FormulaC7H12N6
Molecular Weight180.22 g/mol
Exact Mass180.11
IUPAC Name2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine
SMILESCC/C(=N\N=C(N)N)c1cn[nH]c1
InChIInChI=1S/C7H12N6/c1-2-6(12-13-7(8)9)5-3-10-11-4-5/h3-4H,2H2,1H3,(H,10,11)(H4,8,9,13)/b12-6+
InChIKeyZMKNFSJLQFGVSC-WUXMJOGZSA-N
XLogP-0.20
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine (CID 137266602) is 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine is CC/C(=N\N=C(N)N)c1cn[nH]c1.
What is the InChIKey of 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine?
The InChIKey is ZMKNFSJLQFGVSC-WUXMJOGZSA-N. The full InChI is InChI=1S/C7H12N6/c1-2-6(12-13-7(8)9)5-3-10-11-4-5/h3-4H,2H2,1H3,(H,10,11)(H4,8,9,13)/b12-6+.
What are the key properties of 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine?
2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine has a molecular weight of 180.22 g/mol, XLogP of -0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine is sourced from PubChem (CID 137266602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).