5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide

C18H27ClN4O — CID 134562354

IUPAC5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCCCCC/N=C(\N)N1CC(C)C(c2cccc(Cl)c2OC)=N1
InChIInChI=1S/C18H27ClN4O/c1-4-5-6-7-11-21-18(20)23-12-13(2)16(22-23)14-9-8-10-15(19)17(14)24-3/h8-10,13H,4-7,11-12H2,1-3H3,(H2,20,21)
InChIKeyBYCKUELCDIGERZ-UHFFFAOYSA-N
MW350.89 g/mol
LogP3.90
Rot. Bonds7

About 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide

5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 134562354) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID134562354
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCCCCC/N=C(\N)N1CC(C)C(c2cccc(Cl)c2OC)=N1
InChIInChI=1S/C18H27ClN4O/c1-4-5-6-7-11-21-18(20)23-12-13(2)16(22-23)14-9-8-10-15(19)17(14)24-3/h8-10,13H,4-7,11-12H2,1-3H3,(H2,20,21)
InChIKeyBYCKUELCDIGERZ-UHFFFAOYSA-N
XLogP3.90
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide (CID 134562354) is 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide is CCCCCC/N=C(\N)N1CC(C)C(c2cccc(Cl)c2OC)=N1.
What is the InChIKey of 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is BYCKUELCDIGERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O/c1-4-5-6-7-11-21-18(20)23-12-13(2)16(22-23)14-9-8-10-15(19)17(14)24-3/h8-10,13H,4-7,11-12H2,1-3H3,(H2,20,21).
What are the key properties of 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide?
5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 350.89 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methoxyphenyl)-N'-hexyl-4-methyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 134562354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).