2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C16H24N6 — CID 111000331

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(-n2cccn2)c1)NC(C)C(C)C
InChIInChI=1S/C16H24N6/c1-12(2)13(3)21-16(17-4)19-11-14-6-8-18-15(10-14)22-9-5-7-20-22/h5-10,12-13H,11H2,1-4H3,(H2,17,19,21)
InChIKeyRTFDMICYBRDAIK-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.98
Rot. Bonds5

About 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111000331) has the molecular formula C16H24N6 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111000331
Molecular FormulaC16H24N6
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(-n2cccn2)c1)NC(C)C(C)C
InChIInChI=1S/C16H24N6/c1-12(2)13(3)21-16(17-4)19-11-14-6-8-18-15(10-14)22-9-5-7-20-22/h5-10,12-13H,11H2,1-4H3,(H2,17,19,21)
InChIKeyRTFDMICYBRDAIK-UHFFFAOYSA-N
XLogP1.98
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.98
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

2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204279
1-cyclopentyl-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110989663
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111182113
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111937165
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111586138
1-(furan-2-ylmethyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 56801268
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111000332
2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111418789
1-(2-ethylhexyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111127734
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111902712
1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111947399
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111679984

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111000331) is 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(/NCc1ccnc(-n2cccn2)c1)NC(C)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is RTFDMICYBRDAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6/c1-12(2)13(3)21-16(17-4)19-11-14-6-8-18-15(10-14)22-9-5-7-20-22/h5-10,12-13H,11H2,1-4H3,(H2,17,19,21).
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 300.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111000331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).