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

C16H23FIN5 — CID 111821251

IUPAC1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C16H22FN5.HI/c1-16(2,3)20-15(18)19-10-8-13-9-11-22(21-13)14-6-4-12(17)5-7-14;/h4-7,9,11H,8,10H2,1-3H3,(H3,18,19,20);1H
InChIKeyMWUKBYNXPRBHCY-UHFFFAOYSA-N
MW431.30 g/mol
LogP2.87
Rot. Bonds4

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

1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide (PubChem CID 111821251) has the molecular formula C16H23FIN5 and a molecular weight of 431.30 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
PubChem CID111821251
Molecular FormulaC16H23FIN5
Molecular Weight431.30 g/mol
Exact Mass431.10
IUPAC Name1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C16H22FN5.HI/c1-16(2,3)20-15(18)19-10-8-13-9-11-22(21-13)14-6-4-12(17)5-7-14;/h4-7,9,11H,8,10H2,1-3H3,(H3,18,19,20);1H
InChIKeyMWUKBYNXPRBHCY-UHFFFAOYSA-N
XLogP2.87
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.87
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'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821215
1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821247
1,3-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 86777915
1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 119119672
4-(4-fluorophenyl)-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]piperazine-1-carboximidamide
CID 111821232
N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111518750
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-propan-2-ylguanidine
CID 111510388
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136924564
N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379088
N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111821257
N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide
CID 111510071
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512857

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide (CID 111821251) is 1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCc1ccn(-c2ccc(F)cc2)n1.I.
What is the InChIKey of 1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide?
The InChIKey is MWUKBYNXPRBHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5.HI/c1-16(2,3)20-15(18)19-10-8-13-9-11-22(21-13)14-6-4-12(17)5-7-14;/h4-7,9,11H,8,10H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide has a molecular weight of 431.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111821251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).