2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine

C14H27N5 — CID 111212335

IUPAC2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccn[nH]1
InChIInChI=1S/C14H27N5/c1-4-5-6-7-8-12(2)18-14(15-3)16-11-13-9-10-17-19-13/h9-10,12H,4-8,11H2,1-3H3,(H,17,19)(H2,15,16,18)
InChIKeyYTQBJROMTVZBCR-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.43
Rot. Bonds8

About 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine

2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111212335) has the molecular formula C14H27N5 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111212335
Molecular FormulaC14H27N5
Molecular Weight265.40 g/mol
Exact Mass265.23
IUPAC Name2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccn[nH]1
InChIInChI=1S/C14H27N5/c1-4-5-6-7-8-12(2)18-14(15-3)16-11-13-9-10-17-19-13/h9-10,12H,4-8,11H2,1-3H3,(H,17,19)(H2,15,16,18)
InChIKeyYTQBJROMTVZBCR-UHFFFAOYSA-N
XLogP2.43
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 110999861
2-methyl-1-octan-2-yl-3-(pyridin-2-ylmethyl)guanidine
CID 111212533
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111891774
1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212393
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212928
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111967122
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
CID 111793775
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195457
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111782437

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine (CID 111212335) is 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine is CCCCCCC(C)N/C(=N\C)NCc1ccn[nH]1.
What is the InChIKey of 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is YTQBJROMTVZBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5/c1-4-5-6-7-8-12(2)18-14(15-3)16-11-13-9-10-17-19-13/h9-10,12H,4-8,11H2,1-3H3,(H,17,19)(H2,15,16,18).
What are the key properties of 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine?
2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 265.40 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111212335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).