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

C13H22FN7 — CID 123458499

IUPAC3-[4-(2-fluoroethyl)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(CCF)CC1
InChIInChI=1S/C13H22FN7/c1-10-8-13(19-18-10)17-11(15)9-12(16)21-6-4-20(3-2-14)5-7-21/h8,16H,2-7,9H2,1H3,(H3,15,17,18,19)/b16-12+
InChIKeyYVFCZKVMCQZZCS-FOWTUZBSSA-N
MW295.37 g/mol
LogP0.66
Rot. Bonds5

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

3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (PubChem CID 123458499) has the molecular formula C13H22FN7 and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.

Molecular Properties

Compound Name3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
PubChem CID123458499
Molecular FormulaC13H22FN7
Molecular Weight295.37 g/mol
Exact Mass295.19
IUPAC Name3-[4-(2-fluoroethyl)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(CCF)CC1
InChIInChI=1S/C13H22FN7/c1-10-8-13(19-18-10)17-11(15)9-12(16)21-6-4-20(3-2-14)5-7-21/h8,16H,2-7,9H2,1H3,(H3,15,17,18,19)/b16-12+
InChIKeyYVFCZKVMCQZZCS-FOWTUZBSSA-N
XLogP0.66
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.66
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

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-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 123693705
N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-[4-(2-fluoroethyl)piperazin-1-yl]-3-iminopropanimidamide
CID 123827341
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
N-ethyl-N-[(5-methyl-1H-pyrazol-3-yl)diazenyl]ethanamine
CID 135440283
1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine
CID 170912152
Pyrazol-5-amine, 3-methyl-N-dimethylaminomethylene-
CID 592274

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The IUPAC name of 3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (CID 123458499) is 3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.
What is the SMILES notation for 3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The canonical SMILES for 3-[4-(2-fluoroethyl)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(CCF)CC1.
What is the InChIKey of 3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The InChIKey is YVFCZKVMCQZZCS-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H22FN7/c1-10-8-13(19-18-10)17-11(15)9-12(16)21-6-4-20(3-2-14)5-7-21/h8,16H,2-7,9H2,1H3,(H3,15,17,18,19)/b16-12+.
What are the key properties of 3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide has a molecular weight of 295.37 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is sourced from PubChem (CID 123458499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).