N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline

C36H30N6S — CID 16736473

IUPACN,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCN(C)c1ccc(C2CC(c3ccccc3)=NN2c2nc(-c3ccc4ccccc4c3)c(/N=N/c3ccccc3)s2)cc1
InChIInChI=1S/C36H30N6S/c1-41(2)31-21-19-27(20-22-31)33-24-32(26-12-5-3-6-13-26)40-42(33)36-37-34(29-18-17-25-11-9-10-14-28(25)23-29)35(43-36)39-38-30-15-7-4-8-16-30/h3-23,33H,24H2,1-2H3/b39-38+
InChIKeyMOSWDUWLPFFQOP-YMZYAJTMSA-N
MW578.75 g/mol
LogP9.80
Rot. Bonds7

About N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline

N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline (PubChem CID 16736473) has the molecular formula C36H30N6S and a molecular weight of 578.75 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
PubChem CID16736473
Molecular FormulaC36H30N6S
Molecular Weight578.75 g/mol
Exact Mass578.23
IUPAC NameN,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCN(C)c1ccc(C2CC(c3ccccc3)=NN2c2nc(-c3ccc4ccccc4c3)c(/N=N/c3ccccc3)s2)cc1
InChIInChI=1S/C36H30N6S/c1-41(2)31-21-19-27(20-22-31)33-24-32(26-12-5-3-6-13-26)40-42(33)36-37-34(29-18-17-25-11-9-10-14-28(25)23-29)35(43-36)39-38-30-15-7-4-8-16-30/h3-23,33H,24H2,1-2H3/b39-38+
InChIKeyMOSWDUWLPFFQOP-YMZYAJTMSA-N
XLogP9.80
TPSA56.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline (CID 16736473) is N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline is CN(C)c1ccc(C2CC(c3ccccc3)=NN2c2nc(-c3ccc4ccccc4c3)c(/N=N/c3ccccc3)s2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The InChIKey is MOSWDUWLPFFQOP-YMZYAJTMSA-N. The full InChI is InChI=1S/C36H30N6S/c1-41(2)31-21-19-27(20-22-31)33-24-32(26-12-5-3-6-13-26)40-42(33)36-37-34(29-18-17-25-11-9-10-14-28(25)23-29)35(43-36)39-38-30-15-7-4-8-16-30/h3-23,33H,24H2,1-2H3/b39-38+.
What are the key properties of N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline has a molecular weight of 578.75 g/mol, XLogP of 9.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline is sourced from PubChem (CID 16736473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).