2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

C24H37N5O — CID 109477786

IUPAC2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCC1(CCO)CCCCC1
InChIInChI=1S/C24H37N5O/c1-4-25-23(27-18-24(15-16-30)13-9-6-10-14-24)26-17-22-19(2)28-29(20(22)3)21-11-7-5-8-12-21/h5,7-8,11-12,30H,4,6,9-10,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyLIQQWQVYCRZFHN-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.88
Rot. Bonds8

About 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (PubChem CID 109477786) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
PubChem CID109477786
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCC1(CCO)CCCCC1
InChIInChI=1S/C24H37N5O/c1-4-25-23(27-18-24(15-16-30)13-9-6-10-14-24)26-17-22-19(2)28-29(20(22)3)21-11-7-5-8-12-21/h5,7-8,11-12,30H,4,6,9-10,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyLIQQWQVYCRZFHN-UHFFFAOYSA-N
XLogP3.88
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.88
H-Bond Donors ≤ 53
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-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109477398
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 109477710
2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 110954308
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938546
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191377
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109477555
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109477370
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021838
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine
CID 109476770
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 109477212
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409022

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (CID 109477786) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is CCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCC1(CCO)CCCCC1.
What is the InChIKey of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The InChIKey is LIQQWQVYCRZFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-4-25-23(27-18-24(15-16-30)13-9-6-10-14-24)26-17-22-19(2)28-29(20(22)3)21-11-7-5-8-12-21/h5,7-8,11-12,30H,4,6,9-10,13-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine has a molecular weight of 411.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 109477786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).