1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

C22H32FN5O — CID 111277895

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C22H32FN5O/c1-17-15-18(2)28(27-17)12-4-11-25-21(24-3)26-16-22(9-13-29-14-10-22)19-5-7-20(23)8-6-19/h5-8,15H,4,9-14,16H2,1-3H3,(H2,24,25,26)
InChIKeyNIVGMRKIWKCZLA-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.94
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 111277895) has the molecular formula C22H32FN5O and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID111277895
Molecular FormulaC22H32FN5O
Molecular Weight401.53 g/mol
Exact Mass401.26
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C22H32FN5O/c1-17-15-18(2)28(27-17)12-4-11-25-21(24-3)26-16-22(9-13-29-14-10-22)19-5-7-20(23)8-6-19/h5-8,15H,4,9-14,16H2,1-3H3,(H2,24,25,26)
InChIKeyNIVGMRKIWKCZLA-UHFFFAOYSA-N
XLogP2.94
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111278395
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387781
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111026987
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198421
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026986
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
CID 111280608
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111965653

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 111277895) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is C/N=C(\NCCCn1nc(C)cc1C)NCC1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is NIVGMRKIWKCZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O/c1-17-15-18(2)28(27-17)12-4-11-25-21(24-3)26-16-22(9-13-29-14-10-22)19-5-7-20(23)8-6-19/h5-8,15H,4,9-14,16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 401.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111277895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).