N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline

C31H32N4O — CID 54078884

IUPACN,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline
SMILESCCN(CC)c1ccc(C=CC2=NN(c3cc(C)c4ccccc4n3)C(C=Cc3ccco3)C2)cc1
InChIInChI=1S/C31H32N4O/c1-4-34(5-2)26-16-13-24(14-17-26)12-15-25-22-27(18-19-28-9-8-20-36-28)35(33-25)31-21-23(3)29-10-6-7-11-30(29)32-31/h6-21,27H,4-5,22H2,1-3H3
InChIKeyMLRBESKANXUQOU-UHFFFAOYSA-N
MW476.62 g/mol
LogP7.34
Rot. Bonds8

About N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline

N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline (PubChem CID 54078884) has the molecular formula C31H32N4O and a molecular weight of 476.62 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline
PubChem CID54078884
Molecular FormulaC31H32N4O
Molecular Weight476.62 g/mol
Exact Mass476.26
IUPAC NameN,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline
SMILESCCN(CC)c1ccc(C=CC2=NN(c3cc(C)c4ccccc4n3)C(C=Cc3ccco3)C2)cc1
InChIInChI=1S/C31H32N4O/c1-4-34(5-2)26-16-13-24(14-17-26)12-15-25-22-27(18-19-28-9-8-20-36-28)35(33-25)31-21-23(3)29-10-6-7-11-30(29)32-31/h6-21,27H,4-5,22H2,1-3H3
InChIKeyMLRBESKANXUQOU-UHFFFAOYSA-N
XLogP7.34
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline?
The IUPAC name of N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline (CID 54078884) is N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline is CCN(CC)c1ccc(C=CC2=NN(c3cc(C)c4ccccc4n3)C(C=Cc3ccco3)C2)cc1.
What is the InChIKey of N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline?
The InChIKey is MLRBESKANXUQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O/c1-4-34(5-2)26-16-13-24(14-17-26)12-15-25-22-27(18-19-28-9-8-20-36-28)35(33-25)31-21-23(3)29-10-6-7-11-30(29)32-31/h6-21,27H,4-5,22H2,1-3H3.
What are the key properties of N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline?
N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline has a molecular weight of 476.62 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[3-[2-(furan-2-yl)ethenyl]-2-(4-methylquinolin-2-yl)-3,4-dihydropyrazol-5-yl]ethenyl]aniline is sourced from PubChem (CID 54078884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).