2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine

C22H27FN6 — CID 111307708

IUPAC2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN6/c1-5-24-22(28(4)15-18-6-9-20(23)10-7-18)26-14-19-8-11-21(25-13-19)29-17(3)12-16(2)27-29/h6-13H,5,14-15H2,1-4H3,(H,24,26)
InChIKeyXKLPBOJICXJEQG-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.62
Rot. Bonds6

About 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 111307708) has the molecular formula C22H27FN6 and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
PubChem CID111307708
Molecular FormulaC22H27FN6
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN6/c1-5-24-22(28(4)15-18-6-9-20(23)10-7-18)26-14-19-8-11-21(25-13-19)29-17(3)12-16(2)27-29/h6-13H,5,14-15H2,1-4H3,(H,24,26)
InChIKeyXKLPBOJICXJEQG-UHFFFAOYSA-N
XLogP3.62
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158732
1-[(2,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine
CID 111297193
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274204
3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307388
1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine
CID 110950478
1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111150259
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849690
1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950477
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362537
1-(cyclopropylmethyl)-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111869468
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161071
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345503

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine (CID 111307708) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is XKLPBOJICXJEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6/c1-5-24-22(28(4)15-18-6-9-20(23)10-7-18)26-14-19-8-11-21(25-13-19)29-17(3)12-16(2)27-29/h6-13H,5,14-15H2,1-4H3,(H,24,26).
What are the key properties of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 394.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111307708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).