1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide

C17H23FIN5 — CID 136924564

IUPAC1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCc1ccn(-c2ccc(F)cc2)n1)NCC.I
InChIInChI=1S/C17H22FN5.HI/c1-3-11-20-17(19-4-2)21-12-9-15-10-13-23(22-15)16-7-5-14(18)6-8-16;/h3,5-8,10,13H,1,4,9,11-12H2,2H3,(H2,19,20,21);1H
InChIKeyVOEZPEKNCAOFAW-UHFFFAOYSA-N
MW443.31 g/mol
LogP2.91
Rot. Bonds7

About 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136924564) has the molecular formula C17H23FIN5 and a molecular weight of 443.31 g/mol. Its IUPAC name is 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136924564
Molecular FormulaC17H23FIN5
Molecular Weight443.31 g/mol
Exact Mass443.10
IUPAC Name1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCc1ccn(-c2ccc(F)cc2)n1)NCC.I
InChIInChI=1S/C17H22FN5.HI/c1-3-11-20-17(19-4-2)21-12-9-15-10-13-23(22-15)16-7-5-14(18)6-8-16;/h3,5-8,10,13H,1,4,9,11-12H2,2H3,(H2,19,20,21);1H
InChIKeyVOEZPEKNCAOFAW-UHFFFAOYSA-N
XLogP2.91
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-propan-2-ylguanidine
CID 111510388
3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496223
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111512027
1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 136926052
1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821247
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 111518601
N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379088
N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111518750
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926015
N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide
CID 111510071
1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821251

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 136924564) is 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCc1ccn(-c2ccc(F)cc2)n1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is VOEZPEKNCAOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5.HI/c1-3-11-20-17(19-4-2)21-12-9-15-10-13-23(22-15)16-7-5-14(18)6-8-16;/h3,5-8,10,13H,1,4,9,11-12H2,2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 443.31 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136924564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).