N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline

C42H41N5 — CID 54170281

IUPACN,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline
SMILESCCN(CC)c1ccc(C2=NN(c3ccc4ccccc4n3)C(c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C42H41N5/c1-3-45(4-2)37-24-19-35(20-25-37)40-29-41(47(44-40)42-28-23-34-17-11-12-18-39(34)43-42)36-21-26-38(27-22-36)46(30-32-13-7-5-8-14-32)31-33-15-9-6-10-16-33/h5-28,41H,3-4,29-31H2,1-2H3
InChIKeyOUNMWYZNKAILPE-UHFFFAOYSA-N
MW615.83 g/mol
LogP9.64
Rot. Bonds11

About N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline

N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline (PubChem CID 54170281) has the molecular formula C42H41N5 and a molecular weight of 615.83 g/mol. Its IUPAC name is N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline
PubChem CID54170281
Molecular FormulaC42H41N5
Molecular Weight615.83 g/mol
Exact Mass615.34
IUPAC NameN,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline
SMILESCCN(CC)c1ccc(C2=NN(c3ccc4ccccc4n3)C(c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C42H41N5/c1-3-45(4-2)37-24-19-35(20-25-37)40-29-41(47(44-40)42-28-23-34-17-11-12-18-39(34)43-42)36-21-26-38(27-22-36)46(30-32-13-7-5-8-14-32)31-33-15-9-6-10-16-33/h5-28,41H,3-4,29-31H2,1-2H3
InChIKeyOUNMWYZNKAILPE-UHFFFAOYSA-N
XLogP9.64
TPSA34.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.83
LogP ≤ 59.64
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-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline?
The IUPAC name of N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline (CID 54170281) is N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline.
What is the SMILES notation for N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline?
The canonical SMILES for N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline is CCN(CC)c1ccc(C2=NN(c3ccc4ccccc4n3)C(c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)C2)cc1.
What is the InChIKey of N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline?
The InChIKey is OUNMWYZNKAILPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N5/c1-3-45(4-2)37-24-19-35(20-25-37)40-29-41(47(44-40)42-28-23-34-17-11-12-18-39(34)43-42)36-21-26-38(27-22-36)46(30-32-13-7-5-8-14-32)31-33-15-9-6-10-16-33/h5-28,41H,3-4,29-31H2,1-2H3.
What are the key properties of N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline?
N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline has a molecular weight of 615.83 g/mol, XLogP of 9.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[5-[4-(diethylamino)phenyl]-2-quinolin-2-yl-3,4-dihydropyrazol-3-yl]aniline is sourced from PubChem (CID 54170281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).