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

C13H20F3N7 — CID 123255025

IUPAC3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H20F3N7/c1-9-6-12(21-20-9)19-10(17)7-11(18)23-4-2-22(3-5-23)8-13(14,15)16/h6,18H,2-5,7-8H2,1H3,(H3,17,19,20,21)/b18-11+
InChIKeyOLAUSHPUPGQEOP-WOJGMQOQSA-N
MW331.35 g/mol
LogP1.25
Rot. Bonds4

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

3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (PubChem CID 123255025) has the molecular formula C13H20F3N7 and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound Name3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
PubChem CID123255025
Molecular FormulaC13H20F3N7
Molecular Weight331.35 g/mol
Exact Mass331.17
IUPAC Name3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H20F3N7/c1-9-6-12(21-20-9)19-10(17)7-11(18)23-4-2-22(3-5-23)8-13(14,15)16/h6,18H,2-5,7-8H2,1H3,(H3,17,19,20,21)/b18-11+
InChIKeyOLAUSHPUPGQEOP-WOJGMQOQSA-N
XLogP1.25
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.25
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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Frequently Asked Questions

What is the IUPAC name of 3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of 3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (CID 123255025) is 3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for 3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for 3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The InChIKey is OLAUSHPUPGQEOP-WOJGMQOQSA-N. The full InChI is InChI=1S/C13H20F3N7/c1-9-6-12(21-20-9)19-10(17)7-11(18)23-4-2-22(3-5-23)8-13(14,15)16/h6,18H,2-5,7-8H2,1H3,(H3,17,19,20,21)/b18-11+.
What are the key properties of 3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide has a molecular weight of 331.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 123255025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).