1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C17H22F3N5 — CID 109471567

IUPAC1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1-n1nc(C)cc1C
InChIInChI=1S/C17H22F3N5/c1-12-10-13(2)25(24-12)15-7-5-4-6-14(15)11-23-16(21-3)22-9-8-17(18,19)20/h4-7,10H,8-9,11H2,1-3H3,(H2,21,22,23)
InChIKeyDOKCRVXXLZXVDW-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.11
Rot. Bonds5

About 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471567) has the molecular formula C17H22F3N5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471567
Molecular FormulaC17H22F3N5
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Name1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1-n1nc(C)cc1C
InChIInChI=1S/C17H22F3N5/c1-12-10-13(2)25(24-12)15-7-5-4-6-14(15)11-23-16(21-3)22-9-8-17(18,19)20/h4-7,10H,8-9,11H2,1-3H3,(H2,21,22,23)
InChIKeyDOKCRVXXLZXVDW-UHFFFAOYSA-N
XLogP3.11
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.11
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

3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109451671
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3,3,4,4-tetrafluoro-2-methylbutanamide
CID 167792453
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472519
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
[2-(3,5-dimethylpyrazol-1-yl)phenyl]methanol
CID 12746736
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474780
3-amino-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]butanamide
CID 119812835
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473541

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471567) is 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1ccccc1-n1nc(C)cc1C.
What is the InChIKey of 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DOKCRVXXLZXVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5/c1-12-10-13(2)25(24-12)15-7-5-4-6-14(15)11-23-16(21-3)22-9-8-17(18,19)20/h4-7,10H,8-9,11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 353.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).