2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine

C18H25N5O — CID 111875621

IUPAC2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCCC1CCCO1)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H25N5O/c1-19-18(20-11-9-17-8-5-13-24-17)21-14-15-10-12-23(22-15)16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-14H2,1H3,(H2,19,20,21)
InChIKeyXMQWYOVLPLRTFQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.11
Rot. Bonds6

About 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine

2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine (PubChem CID 111875621) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
PubChem CID111875621
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCCC1CCCO1)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H25N5O/c1-19-18(20-11-9-17-8-5-13-24-17)21-14-15-10-12-23(22-15)16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-14H2,1H3,(H2,19,20,21)
InChIKeyXMQWYOVLPLRTFQ-UHFFFAOYSA-N
XLogP2.11
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.11
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-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
1-cyclopentyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110990848
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111397953
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 86781026
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111895445
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111895444
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109447408
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111215622
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111875637
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111407622
N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 119133044
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018098

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine (CID 111875621) is 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCCC1CCCO1)NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The InChIKey is XMQWYOVLPLRTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-19-18(20-11-9-17-8-5-13-24-17)21-14-15-10-12-23(22-15)16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-14H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine has a molecular weight of 327.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111875621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).