1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C17H23FIN5 — CID 111639521

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C17H22FN5.HI/c1-19-16(20-11-15-6-9-22-23(15)2)21-12-17(7-8-17)13-4-3-5-14(18)10-13;/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyHYWQAMPRAGSRFM-UHFFFAOYSA-N
MW443.31 g/mol
LogP2.57
Rot. Bonds5

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111639521) has the molecular formula C17H23FIN5 and a molecular weight of 443.31 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111639521
Molecular FormulaC17H23FIN5
Molecular Weight443.31 g/mol
Exact Mass443.10
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C17H22FN5.HI/c1-19-16(20-11-15-6-9-22-23(15)2)21-12-17(7-8-17)13-4-3-5-14(18)10-13;/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyHYWQAMPRAGSRFM-UHFFFAOYSA-N
XLogP2.57
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 52.57
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-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953750
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687382
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111638400
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111638605
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111639047
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111638975
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111638448
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639048
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111639243
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111639521) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnn1C)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HYWQAMPRAGSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5.HI/c1-19-16(20-11-15-6-9-22-23(15)2)21-12-17(7-8-17)13-4-3-5-14(18)10-13;/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 443.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111639521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).