4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine

C18H25Cl2N3O — CID 11632093

IUPAC4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCOc1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H25Cl2N3O/c1-4-22(5-2)10-6-7-11-24-18-12-14(3)23(21-18)15-8-9-16(19)17(20)13-15/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyNPRFZTVJNINRBD-UHFFFAOYSA-N
MW370.32 g/mol
LogP4.99
Rot. Bonds9

About 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine

4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine (PubChem CID 11632093) has the molecular formula C18H25Cl2N3O and a molecular weight of 370.32 g/mol. Its IUPAC name is 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine.

Molecular Properties

Compound Name4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine
PubChem CID11632093
Molecular FormulaC18H25Cl2N3O
Molecular Weight370.32 g/mol
Exact Mass369.14
IUPAC Name4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCOc1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H25Cl2N3O/c1-4-22(5-2)10-6-7-11-24-18-12-14(3)23(21-18)15-8-9-16(19)17(20)13-15/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyNPRFZTVJNINRBD-UHFFFAOYSA-N
XLogP4.99
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine?
The IUPAC name of 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine (CID 11632093) is 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine.
What is the SMILES notation for 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine?
The canonical SMILES for 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine is CCN(CC)CCCCOc1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine?
The InChIKey is NPRFZTVJNINRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O/c1-4-22(5-2)10-6-7-11-24-18-12-14(3)23(21-18)15-8-9-16(19)17(20)13-15/h8-9,12-13H,4-7,10-11H2,1-3H3.
What are the key properties of 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine?
4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine has a molecular weight of 370.32 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylbutan-1-amine is sourced from PubChem (CID 11632093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).