3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide

C13H22N6 — CID 123859274

IUPAC3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
SMILES[H]/N=C(/C/C(N)=N/c1cc(/C=C/C)[nH]n1)N(CC)CC
InChIInChI=1S/C13H22N6/c1-4-7-10-8-13(18-17-10)16-11(14)9-12(15)19(5-2)6-3/h4,7-8,15H,5-6,9H2,1-3H3,(H3,14,16,17,18)/b7-4+,15-12-
InChIKeyVAVFDQBUMXHOTG-AZKIMGJXSA-N
MW262.36 g/mol
LogP2.14
Rot. Bonds6

About 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide

3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide (PubChem CID 123859274) has the molecular formula C13H22N6 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide.

Molecular Properties

Compound Name3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
PubChem CID123859274
Molecular FormulaC13H22N6
Molecular Weight262.36 g/mol
Exact Mass262.19
IUPAC Name3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
SMILES[H]/N=C(/C/C(N)=N/c1cc(/C=C/C)[nH]n1)N(CC)CC
InChIInChI=1S/C13H22N6/c1-4-7-10-8-13(18-17-10)16-11(14)9-12(15)19(5-2)6-3/h4,7-8,15H,5-6,9H2,1-3H3,(H3,14,16,17,18)/b7-4+,15-12-
InChIKeyVAVFDQBUMXHOTG-AZKIMGJXSA-N
XLogP2.14
TPSA94.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.14
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'}

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Related Compounds

3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 123693705
3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123856406
3-(4-fluoropiperidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123901834
3-imino-3-(4-methylsulfonylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123138069
3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123139855
1-N'-(2-hydroxyethyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
CID 123148033
3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123175389
3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123195825
3-(3-hydroxypyrrolidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123196514
3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123208980
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide
CID 123220170
3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123232415

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The IUPAC name of 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide (CID 123859274) is 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide.
What is the SMILES notation for 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The canonical SMILES for 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide is [H]/N=C(/C/C(N)=N/c1cc(/C=C/C)[nH]n1)N(CC)CC.
What is the InChIKey of 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The InChIKey is VAVFDQBUMXHOTG-AZKIMGJXSA-N. The full InChI is InChI=1S/C13H22N6/c1-4-7-10-8-13(18-17-10)16-11(14)9-12(15)19(5-2)6-3/h4,7-8,15H,5-6,9H2,1-3H3,(H3,14,16,17,18)/b7-4+,15-12-.
What are the key properties of 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide has a molecular weight of 262.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-diethyl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide is sourced from PubChem (CID 123859274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).