1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine

C19H29N5 — CID 111063330

IUPAC1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H29N5/c1-15(2)6-4-7-16(3)23-19(20)21-14-17-8-10-18(11-9-17)24-13-5-12-22-24/h5,8-13,15-16H,4,6-7,14H2,1-3H3,(H3,20,21,23)
InChIKeyQHIYLQJLOALWNT-UHFFFAOYSA-N
MW327.48 g/mol
LogP3.49
Rot. Bonds8

About 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine

1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111063330) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111063330
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H29N5/c1-15(2)6-4-7-16(3)23-19(20)21-14-17-8-10-18(11-9-17)24-13-5-12-22-24/h5,8-13,15-16H,4,6-7,14H2,1-3H3,(H3,20,21,23)
InChIKeyQHIYLQJLOALWNT-UHFFFAOYSA-N
XLogP3.49
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 53.49
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

1-propyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063312
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1-cyclopropyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110916114
1-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110916112
2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039633
1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063303
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053
1-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110916111
1-(2-phenylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063314
1-(3,4-dimethylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063322
1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911581
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111051513

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine (CID 111063330) is 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine is CC(C)CCCC(C)N/C(N)=N/Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is QHIYLQJLOALWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c1-15(2)6-4-7-16(3)23-19(20)21-14-17-8-10-18(11-9-17)24-13-5-12-22-24/h5,8-13,15-16H,4,6-7,14H2,1-3H3,(H3,20,21,23).
What are the key properties of 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 327.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111063330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).