3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

C14H22N8 — CID 123173540

IUPAC3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCN(CCC#N)CC1
InChIInChI=1S/C14H22N8/c1-11-9-14(20-19-11)18-12(16)10-13(17)22-7-5-21(6-8-22)4-2-3-15/h9,17H,2,4-8,10H2,1H3,(H3,16,18,19,20)/b17-13+
InChIKeyCPCJNFXXWPAKNP-GHRIWEEISA-N
MW302.39 g/mol
LogP0.61
Rot. Bonds5

About 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (PubChem CID 123173540) has the molecular formula C14H22N8 and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.

Molecular Properties

Compound Name3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
PubChem CID123173540
Molecular FormulaC14H22N8
Molecular Weight302.39 g/mol
Exact Mass302.20
IUPAC Name3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCN(CCC#N)CC1
InChIInChI=1S/C14H22N8/c1-11-9-14(20-19-11)18-12(16)10-13(17)22-7-5-21(6-8-22)4-2-3-15/h9,17H,2,4-8,10H2,1H3,(H3,16,18,19,20)/b17-13+
InChIKeyCPCJNFXXWPAKNP-GHRIWEEISA-N
XLogP0.61
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(5-methyl-1H-pyrazol-3-yl)piperazine
CID 62548256
1-(3-methyl-1H-pyrazol-5-yl)piperazine dihydrochloride
CID 126809354
1-Cyclobutyl-4-(5-methyl-1H-pyrazol-3-YL)piperazine
CID 99842589
3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 123255025
3-(4-fluoropiperidin-1-yl)-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123441939
3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123458499
3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123856406
1-cyano-2-methyl-3-[2-[methyl-(5-methyl-1H-pyrazol-3-yl)amino]ethyl]guanidine
CID 54435297
(E)-3-amino-3-(4-methylpiperazin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)prop-2-enimidamide
CID 68400122
3-methyl-1-(5-methyl-1H-pyrazol-3-yl)piperazine
CID 82668733
3-(piperidin-1-ylmethyl)-1H-pyrazol-5-amine
CID 89443291
(2S)-2-methyl-1-(5-methyl-1H-pyrazol-3-yl)piperazine
CID 96902609

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The IUPAC name of 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (CID 123173540) is 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.
What is the SMILES notation for 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The canonical SMILES for 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The InChIKey is CPCJNFXXWPAKNP-GHRIWEEISA-N. The full InChI is InChI=1S/C14H22N8/c1-11-9-14(20-19-11)18-12(16)10-13(17)22-7-5-21(6-8-22)4-2-3-15/h9,17H,2,4-8,10H2,1H3,(H3,16,18,19,20)/b17-13+.
What are the key properties of 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide has a molecular weight of 302.39 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is sourced from PubChem (CID 123173540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).