1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

C20H28FN5 — CID 111513554

IUPAC1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCCc1ccn(-c2ccc(F)cc2)n1)NC1CCC(C)CC1
InChIInChI=1S/C20H28FN5/c1-15-3-7-17(8-4-15)24-20(22-2)23-13-11-18-12-14-26(25-18)19-9-5-16(21)6-10-19/h5-6,9-10,12,14-15,17H,3-4,7-8,11,13H2,1-2H3,(H2,22,23,24)
InChIKeyGYRXVSRGUBQGTD-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.30
Rot. Bonds5

About 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (PubChem CID 111513554) has the molecular formula C20H28FN5 and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
PubChem CID111513554
Molecular FormulaC20H28FN5
Molecular Weight357.48 g/mol
Exact Mass357.23
IUPAC Name1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCCc1ccn(-c2ccc(F)cc2)n1)NC1CCC(C)CC1
InChIInChI=1S/C20H28FN5/c1-15-3-7-17(8-4-15)24-20(22-2)23-13-11-18-12-14-26(25-18)19-9-5-16(21)6-10-19/h5-6,9-10,12,14-15,17H,3-4,7-8,11,13H2,1-2H3,(H2,22,23,24)
InChIKeyGYRXVSRGUBQGTD-UHFFFAOYSA-N
XLogP3.30
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.30
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'}

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Related Compounds

1-cyclopentyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111495773
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512857
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494869
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111516473
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494551
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513261
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111516677
1-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylguanidine;hydroiodide
CID 109428346
methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111513475
1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111511147
2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484871

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (CID 111513554) is 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is C/N=C(\NCCc1ccn(-c2ccc(F)cc2)n1)NC1CCC(C)CC1.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The InChIKey is GYRXVSRGUBQGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5/c1-15-3-7-17(8-4-15)24-20(22-2)23-13-11-18-12-14-26(25-18)19-9-5-16(21)6-10-19/h5-6,9-10,12,14-15,17H,3-4,7-8,11,13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine has a molecular weight of 357.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is sourced from PubChem (CID 111513554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).