4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline

C43H37N3 — CID 59499889

IUPAC4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C43H37N3/c1-43(2,3)36-25-23-34(24-26-36)41-31-42(35-21-19-33(20-22-35)32-13-7-4-8-14-32)46(44-41)40-29-27-39(28-30-40)45(37-15-9-5-10-16-37)38-17-11-6-12-18-38/h4-31H,1-3H3
InChIKeyQKQMIRBHEWGJRT-UHFFFAOYSA-N
MW595.79 g/mol
LogP11.64
Rot. Bonds7

About 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline

4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline (PubChem CID 59499889) has the molecular formula C43H37N3 and a molecular weight of 595.79 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline
PubChem CID59499889
Molecular FormulaC43H37N3
Molecular Weight595.79 g/mol
Exact Mass595.30
IUPAC Name4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C43H37N3/c1-43(2,3)36-25-23-34(24-26-36)41-31-42(35-21-19-33(20-22-35)32-13-7-4-8-14-32)46(44-41)40-29-27-39(28-30-40)45(37-15-9-5-10-16-37)38-17-11-6-12-18-38/h4-31H,1-3H3
InChIKeyQKQMIRBHEWGJRT-UHFFFAOYSA-N
XLogP11.64
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N,4-diphenylaniline
CID 59500037
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-4-methyl-N-phenylaniline
CID 59499972
N,N-diphenyl-4-[2-[2-[4-[3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]phenyl]phenyl]phenyl]aniline
CID 59501321
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-4-naphthalen-2-yl-N-phenylaniline
CID 59499901
N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline
CID 59501229
3-(4-tert-butylphenyl)-5-(4-methylphenyl)-1-phenylpyrazole
CID 102338518
2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N,N-diphenylaniline
CID 59500016
1,3,5-triphenylpyrazole
CID 626614
3,6-ditert-butyl-9-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501357
2-[5-(4-tert-butylphenyl)-1-phenylpyrazol-3-yl]phenol
CID 135536817
4-[1-(4-aminophenyl)-3-phenylpyrazol-5-yl]aniline
CID 71342425
3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 59501207

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline (CID 59499889) is 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline is CC(C)(C)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline?
The InChIKey is QKQMIRBHEWGJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N3/c1-43(2,3)36-25-23-34(24-26-36)41-31-42(35-21-19-33(20-22-35)32-13-7-4-8-14-32)46(44-41)40-29-27-39(28-30-40)45(37-15-9-5-10-16-37)38-17-11-6-12-18-38/h4-31H,1-3H3.
What are the key properties of 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline?
4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline has a molecular weight of 595.79 g/mol, XLogP of 11.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline is sourced from PubChem (CID 59499889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).