3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H30IN7 — CID 109402834

IUPAC3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C17H29N7.HI/c1-7-15-14(16(8-2)24(6)21-15)10-19-17(18-3)22(4)11-13-9-20-23(5)12-13;/h9,12H,7-8,10-11H2,1-6H3,(H,18,19);1H
InChIKeyKILGMTPHMLTXJW-UHFFFAOYSA-N
MW459.38 g/mol
LogP2.10
Rot. Bonds6

About 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109402834) has the molecular formula C17H30IN7 and a molecular weight of 459.38 g/mol. Its IUPAC name is 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109402834
Molecular FormulaC17H30IN7
Molecular Weight459.38 g/mol
Exact Mass459.16
IUPAC Name3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C17H29N7.HI/c1-7-15-14(16(8-2)24(6)21-15)10-19-17(18-3)22(4)11-13-9-20-23(5)12-13;/h9,12H,7-8,10-11H2,1-6H3,(H,18,19);1H
InChIKeyKILGMTPHMLTXJW-UHFFFAOYSA-N
XLogP2.10
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109402965
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109402060
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111501325

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 109402834) is 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N/C)N(C)Cc1cnn(C)c1.I.
What is the InChIKey of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KILGMTPHMLTXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7.HI/c1-7-15-14(16(8-2)24(6)21-15)10-19-17(18-3)22(4)11-13-9-20-23(5)12-13;/h9,12H,7-8,10-11H2,1-6H3,(H,18,19);1H.
What are the key properties of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109402834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).