1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine

C21H23N5O — CID 111073863

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
SMILESCOc1ccc(-n2ccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)n2)cc1
InChIInChI=1S/C21H23N5O/c1-27-20-9-7-19(8-10-20)26-12-11-18(25-26)14-23-21(22)24-17-6-5-15-3-2-4-16(15)13-17/h5-13H,2-4,14H2,1H3,(H3,22,23,24)
InChIKeyIBLDCYQQUCBYPP-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.30
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine (PubChem CID 111073863) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
PubChem CID111073863
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
SMILESCOc1ccc(-n2ccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)n2)cc1
InChIInChI=1S/C21H23N5O/c1-27-20-9-7-19(8-10-20)26-12-11-18(25-26)14-23-21(22)24-17-6-5-15-3-2-4-16(15)13-17/h5-13H,2-4,14H2,1H3,(H3,22,23,24)
InChIKeyIBLDCYQQUCBYPP-UHFFFAOYSA-N
XLogP3.30
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.30
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-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111073865
1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 110917611
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine
CID 111044222
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044221
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111071811
1-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)guanidine;hydroiodide
CID 120580654
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065936
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065935
1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073831
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111099428
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111027803
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111721769

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine (CID 111073863) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine is COc1ccc(-n2ccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)n2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
The InChIKey is IBLDCYQQUCBYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-27-20-9-7-19(8-10-20)26-12-11-18(25-26)14-23-21(22)24-17-6-5-15-3-2-4-16(15)13-17/h5-13H,2-4,14H2,1H3,(H3,22,23,24).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine has a molecular weight of 361.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine is sourced from PubChem (CID 111073863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).