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

C22H27FN6 — CID 111362537

IUPAC2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCCc1ccccc1F
InChIInChI=1S/C22H27FN6/c1-4-24-22(25-12-11-19-7-5-6-8-20(19)23)27-15-18-9-10-21(26-14-18)29-17(3)13-16(2)28-29/h5-10,13-14H,4,11-12,15H2,1-3H3,(H2,24,25,27)
InChIKeyDTBBMMPICMDBGC-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.32
Rot. Bonds7

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

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 111362537) 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]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID111362537
Molecular FormulaC22H27FN6
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCCc1ccccc1F
InChIInChI=1S/C22H27FN6/c1-4-24-22(25-12-11-19-7-5-6-8-20(19)23)27-15-18-9-10-21(26-14-18)29-17(3)13-16(2)28-29/h5-10,13-14H,4,11-12,15H2,1-3H3,(H2,24,25,27)
InChIKeyDTBBMMPICMDBGC-UHFFFAOYSA-N
XLogP3.32
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
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-ethylguanidine;hydroiodide
CID 111150259
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169791
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
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111363020
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277535
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973491
1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111131165
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849690
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900729
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-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182114

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (CID 111362537) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCCc1ccccc1F.
What is the InChIKey of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is DTBBMMPICMDBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6/c1-4-24-22(25-12-11-19-7-5-6-8-20(19)23)27-15-18-9-10-21(26-14-18)29-17(3)13-16(2)28-29/h5-10,13-14H,4,11-12,15H2,1-3H3,(H2,24,25,27).
What are the key properties of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine has a molecular weight of 394.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 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]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111362537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).