1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

C19H37N7 — CID 111279331

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCCCn2nc(C)cc2C)CC1
InChIInChI=1S/C19H37N7/c1-6-24-10-12-25(13-11-24)18(4)15-22-19(20-5)21-8-7-9-26-17(3)14-16(2)23-26/h14,18H,6-13,15H2,1-5H3,(H2,20,21,22)
InChIKeyIFTBJZHOUUNMAH-UHFFFAOYSA-N
MW363.55 g/mol
LogP1.08
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (PubChem CID 111279331) has the molecular formula C19H37N7 and a molecular weight of 363.55 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
PubChem CID111279331
Molecular FormulaC19H37N7
Molecular Weight363.55 g/mol
Exact Mass363.31
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCCCn2nc(C)cc2C)CC1
InChIInChI=1S/C19H37N7/c1-6-24-10-12-25(13-11-24)18(4)15-22-19(20-5)21-8-7-9-26-17(3)14-16(2)23-26/h14,18H,6-13,15H2,1-5H3,(H2,20,21,22)
InChIKeyIFTBJZHOUUNMAH-UHFFFAOYSA-N
XLogP1.08
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111277926
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111783830
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111280305
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111279931
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943427
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111026987
1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280307
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111011015
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026986

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (CID 111279331) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is CCN1CCN(C(C)CN/C(=N/C)NCCCn2nc(C)cc2C)CC1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The InChIKey is IFTBJZHOUUNMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7/c1-6-24-10-12-25(13-11-24)18(4)15-22-19(20-5)21-8-7-9-26-17(3)14-16(2)23-26/h14,18H,6-13,15H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine has a molecular weight of 363.55 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111279331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).