2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C21H32N6 — CID 111036468

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C21H32N6/c1-4-26-12-8-11-19(26)13-23-21(22)24-14-20-16(2)25-27(17(20)3)15-18-9-6-5-7-10-18/h5-7,9-10,19H,4,8,11-15H2,1-3H3,(H3,22,23,24)
InChIKeyZUMHIHIXBOBHLH-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.44
Rot. Bonds7

About 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111036468) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111036468
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C21H32N6/c1-4-26-12-8-11-19(26)13-23-21(22)24-14-20-16(2)25-27(17(20)3)15-18-9-6-5-7-10-18/h5-7,9-10,19H,4,8,11-15H2,1-3H3,(H3,22,23,24)
InChIKeyZUMHIHIXBOBHLH-UHFFFAOYSA-N
XLogP2.44
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.44
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-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051550
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053718
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038310
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111090122
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065950
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111809336

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111036468) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1CN/C(N)=N/Cc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is ZUMHIHIXBOBHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-4-26-12-8-11-19(26)13-23-21(22)24-14-20-16(2)25-27(17(20)3)15-18-9-6-5-7-10-18/h5-7,9-10,19H,4,8,11-15H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111036468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).