1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide

C16H23FIN5 — CID 111821247

IUPAC1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C16H22FN5.HI/c1-3-21(4-2)16(18)19-11-9-14-10-12-22(20-14)15-7-5-13(17)6-8-15;/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,18,19);1H
InChIKeyZDMGJWKQRMXHMB-UHFFFAOYSA-N
MW431.30 g/mol
LogP2.83
Rot. Bonds6

About 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide

1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide (PubChem CID 111821247) has the molecular formula C16H23FIN5 and a molecular weight of 431.30 g/mol. Its IUPAC name is 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
PubChem CID111821247
Molecular FormulaC16H23FIN5
Molecular Weight431.30 g/mol
Exact Mass431.10
IUPAC Name1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C16H22FN5.HI/c1-3-21(4-2)16(18)19-11-9-14-10-12-22(20-14)15-7-5-13(17)6-8-15;/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,18,19);1H
InChIKeyZDMGJWKQRMXHMB-UHFFFAOYSA-N
XLogP2.83
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821251
1,3-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 86777915
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136924564
N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide
CID 111510071
4-(4-fluorophenyl)-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]piperazine-1-carboximidamide
CID 111821232
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-propan-2-ylguanidine
CID 111510388
1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821215
1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073831
N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111821257
3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496223
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512857
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111512027

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide (CID 111821247) is 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CCc1ccn(-c2ccc(F)cc2)n1.I.
What is the InChIKey of 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide?
The InChIKey is ZDMGJWKQRMXHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5.HI/c1-3-21(4-2)16(18)19-11-9-14-10-12-22(20-14)15-7-5-13(17)6-8-15;/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,18,19);1H.
What are the key properties of 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide?
1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide has a molecular weight of 431.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111821247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).