1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine

C21H32FN7 — CID 111906015

IUPAC1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1cccn1)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H32FN7/c1-2-23-21(24-9-3-12-29-13-4-10-26-29)25-11-14-27-15-17-28(18-16-27)20-7-5-19(22)6-8-20/h4-8,10,13H,2-3,9,11-12,14-18H2,1H3,(H2,23,24,25)
InChIKeyAWDNOWWHCJCMKO-UHFFFAOYSA-N
MW401.53 g/mol
LogP1.79
Rot. Bonds9

About 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111906015) has the molecular formula C21H32FN7 and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111906015
Molecular FormulaC21H32FN7
Molecular Weight401.53 g/mol
Exact Mass401.27
IUPAC Name1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1cccn1)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H32FN7/c1-2-23-21(24-9-3-12-29-13-4-10-26-29)25-11-14-27-15-17-28(18-16-27)20-7-5-19(22)6-8-20/h4-8,10,13H,2-3,9,11-12,14-18H2,1H3,(H2,23,24,25)
InChIKeyAWDNOWWHCJCMKO-UHFFFAOYSA-N
XLogP1.79
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-piperidin-1-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111415997
2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide
CID 111224214
1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188346
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111906311
N-ethyl-4-(4-fluorophenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165344
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111567424
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707581
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903988
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409489
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904469
2-[[ethylamino-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365844

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine (CID 111906015) is 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CCCn1cccn1)NCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is AWDNOWWHCJCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN7/c1-2-23-21(24-9-3-12-29-13-4-10-26-29)25-11-14-27-15-17-28(18-16-27)20-7-5-19(22)6-8-20/h4-8,10,13H,2-3,9,11-12,14-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 401.53 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111906015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).