2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine

C19H28N6 — CID 86781026

IUPAC2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCN1CCCC1)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C19H28N6/c1-20-19(21-11-7-14-24-12-5-6-13-24)22-16-17-10-15-25(23-17)18-8-3-2-4-9-18/h2-4,8-10,15H,5-7,11-14,16H2,1H3,(H2,20,21,22)
InChIKeyCBSLTLVAMMXVPQ-UHFFFAOYSA-N
MW340.48 g/mol
LogP2.02
Rot. Bonds7

About 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine

2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 86781026) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID86781026
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCN1CCCC1)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C19H28N6/c1-20-19(21-11-7-14-24-12-5-6-13-24)22-16-17-10-15-25(23-17)18-8-3-2-4-9-18/h2-4,8-10,15H,5-7,11-14,16H2,1H3,(H2,20,21,22)
InChIKeyCBSLTLVAMMXVPQ-UHFFFAOYSA-N
XLogP2.02
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111397953
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
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018098
2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111875621
1-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
1-cyclopentyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110990848
N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 119133044
1-[3-(azepan-1-yl)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111325304
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368301
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368300

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine (CID 86781026) is 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine is C/N=C(\NCCCN1CCCC1)NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is CBSLTLVAMMXVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6/c1-20-19(21-11-7-14-24-12-5-6-13-24)22-16-17-10-15-25(23-17)18-8-3-2-4-9-18/h2-4,8-10,15H,5-7,11-14,16H2,1H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 340.48 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 86781026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).