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

C29H30N4O — CID 54562757

IUPACN,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline
SMILESCCN(CC)c1ccc(C2C(C)C(C=Cc3ccco3)=NN2c2ccc3ccccc3n2)cc1
InChIInChI=1S/C29H30N4O/c1-4-32(5-2)24-15-12-23(13-16-24)29-21(3)26(18-17-25-10-8-20-34-25)31-33(29)28-19-14-22-9-6-7-11-27(22)30-28/h6-21,29H,4-5H2,1-3H3
InChIKeyZRRYHIBJQNQWHK-UHFFFAOYSA-N
MW450.59 g/mol
LogP6.94
Rot. Bonds7

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

N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline (PubChem CID 54562757) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline
PubChem CID54562757
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC NameN,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline
SMILESCCN(CC)c1ccc(C2C(C)C(C=Cc3ccco3)=NN2c2ccc3ccccc3n2)cc1
InChIInChI=1S/C29H30N4O/c1-4-32(5-2)24-15-12-23(13-16-24)29-21(3)26(18-17-25-10-8-20-34-25)31-33(29)28-19-14-22-9-6-7-11-27(22)30-28/h6-21,29H,4-5H2,1-3H3
InChIKeyZRRYHIBJQNQWHK-UHFFFAOYSA-N
XLogP6.94
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline?
The IUPAC name of N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline (CID 54562757) is N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline is CCN(CC)c1ccc(C2C(C)C(C=Cc3ccco3)=NN2c2ccc3ccccc3n2)cc1.
What is the InChIKey of N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline?
The InChIKey is ZRRYHIBJQNQWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-4-32(5-2)24-15-12-23(13-16-24)29-21(3)26(18-17-25-10-8-20-34-25)31-33(29)28-19-14-22-9-6-7-11-27(22)30-28/h6-21,29H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline?
N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline has a molecular weight of 450.59 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[5-[2-(furan-2-yl)ethenyl]-4-methyl-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline is sourced from PubChem (CID 54562757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).