N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine

C19H23Cl2N5 — CID 145079310

IUPACN-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine
SMILESCCn1ncc2c1NC1(CCCCC1)/C(=N/Cc1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C19H23Cl2N5/c1-2-26-17-16(12-23-26)24-18(19(25-17)8-4-3-5-9-19)22-11-13-6-7-14(20)15(21)10-13/h6-7,10,12,25H,2-5,8-9,11H2,1H3,(H,22,24)
InChIKeyNMYQTPSTIYRXHW-UHFFFAOYSA-N
MW392.33 g/mol
LogP5.35
Rot. Bonds3

About N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine

N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine (PubChem CID 145079310) has the molecular formula C19H23Cl2N5 and a molecular weight of 392.33 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine
PubChem CID145079310
Molecular FormulaC19H23Cl2N5
Molecular Weight392.33 g/mol
Exact Mass391.13
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine
SMILESCCn1ncc2c1NC1(CCCCC1)/C(=N/Cc1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C19H23Cl2N5/c1-2-26-17-16(12-23-26)24-18(19(25-17)8-4-3-5-9-19)22-11-13-6-7-14(20)15(21)10-13/h6-7,10,12,25H,2-5,8-9,11H2,1H3,(H,22,24)
InChIKeyNMYQTPSTIYRXHW-UHFFFAOYSA-N
XLogP5.35
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.33
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine (CID 145079310) is N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine is CCn1ncc2c1NC1(CCCCC1)/C(=N/Cc1ccc(Cl)c(Cl)c1)N2.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine?
The InChIKey is NMYQTPSTIYRXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5/c1-2-26-17-16(12-23-26)24-18(19(25-17)8-4-3-5-9-19)22-11-13-6-7-14(20)15(21)10-13/h6-7,10,12,25H,2-5,8-9,11H2,1H3,(H,22,24).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine?
N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine has a molecular weight of 392.33 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine is sourced from PubChem (CID 145079310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).