1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

C21H30N6 — CID 111753325

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H30N6/c1-16-14-17(2)27(26-16)13-7-12-24-21(22-3)23-11-6-8-18-15-25-20-10-5-4-9-19(18)20/h4-5,9-10,14-15,25H,6-8,11-13H2,1-3H3,(H2,22,23,24)
InChIKeyNCBDQUBRPXIPOZ-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.17
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (PubChem CID 111753325) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
PubChem CID111753325
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H30N6/c1-16-14-17(2)27(26-16)13-7-12-24-21(22-3)23-11-6-8-18-15-25-20-10-5-4-9-19(18)20/h4-5,9-10,14-15,25H,6-8,11-13H2,1-3H3,(H2,22,23,24)
InChIKeyNCBDQUBRPXIPOZ-UHFFFAOYSA-N
XLogP3.17
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111783800
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 110995945
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 110996166
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111983601
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987746
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (CID 111753325) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is C/N=C(/NCCCc1c[nH]c2ccccc12)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The InChIKey is NCBDQUBRPXIPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c1-16-14-17(2)27(26-16)13-7-12-24-21(22-3)23-11-6-8-18-15-25-20-10-5-4-9-19(18)20/h4-5,9-10,14-15,25H,6-8,11-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine has a molecular weight of 366.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111753325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).