1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide

C13H23N7 — CID 123953042

IUPAC1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
SMILESC/C=C/c1cc(/N=C(\N)C/C(N)=N/CCN(C)C)n[nH]1
InChIInChI=1S/C13H23N7/c1-4-5-10-8-13(19-18-10)17-12(15)9-11(14)16-6-7-20(2)3/h4-5,8H,6-7,9H2,1-3H3,(H2,14,16)(H3,15,17,18,19)/b5-4+
InChIKeyXELMOGWBIRWZJO-SNAWJCMRSA-N
MW277.38 g/mol
LogP0.74
Rot. Bonds7

About 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide

1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide (PubChem CID 123953042) has the molecular formula C13H23N7 and a molecular weight of 277.38 g/mol. Its IUPAC name is 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide.

Molecular Properties

Compound Name1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
PubChem CID123953042
Molecular FormulaC13H23N7
Molecular Weight277.38 g/mol
Exact Mass277.20
IUPAC Name1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
SMILESC/C=C/c1cc(/N=C(\N)C/C(N)=N/CCN(C)C)n[nH]1
InChIInChI=1S/C13H23N7/c1-4-5-10-8-13(19-18-10)17-12(15)9-11(14)16-6-7-20(2)3/h4-5,8H,6-7,9H2,1-3H3,(H2,14,16)(H3,15,17,18,19)/b5-4+
InChIKeyXELMOGWBIRWZJO-SNAWJCMRSA-N
XLogP0.74
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
(E)-3-amino-3-(4-methylpiperazin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)prop-2-enimidamide
CID 68400122
CID 90117477
CID 90117477
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-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123195825
(4E)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-b]azocin-8-amine
CID 123219478
2-[4-[3-amino-3-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]propanimidoyl]piperazin-1-yl]acetamide
CID 123256441
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-(1,2,3,6-tetrahydropyridin-4-yl)propanimidamide
CID 123281025

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The IUPAC name of 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide (CID 123953042) is 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide.
What is the SMILES notation for 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The canonical SMILES for 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide is C/C=C/c1cc(/N=C(\N)C/C(N)=N/CCN(C)C)n[nH]1.
What is the InChIKey of 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The InChIKey is XELMOGWBIRWZJO-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H23N7/c1-4-5-10-8-13(19-18-10)17-12(15)9-11(14)16-6-7-20(2)3/h4-5,8H,6-7,9H2,1-3H3,(H2,14,16)(H3,15,17,18,19)/b5-4+.
What are the key properties of 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide has a molecular weight of 277.38 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-(dimethylamino)ethyl]-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide is sourced from PubChem (CID 123953042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).