4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline

C39H31N5 — CID 58612149

IUPAC4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline
SMILESCc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(-c3ccc(N)cc3)c2)n1
InChIInChI=1S/C39H31N5/c1-28-12-11-19-36(42-28)38-35(30-24-25-41-37(26-30)29-20-22-34(40)23-21-29)27-44(43-38)39(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-27H,40H2,1H3
InChIKeyNQZCTTMAGFPKLZ-UHFFFAOYSA-N
MW569.71 g/mol
LogP8.40
Rot. Bonds7

About 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline

4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline (PubChem CID 58612149) has the molecular formula C39H31N5 and a molecular weight of 569.71 g/mol. Its IUPAC name is 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline.

Molecular Properties

Compound Name4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline
PubChem CID58612149
Molecular FormulaC39H31N5
Molecular Weight569.71 g/mol
Exact Mass569.26
IUPAC Name4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline
SMILESCc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(-c3ccc(N)cc3)c2)n1
InChIInChI=1S/C39H31N5/c1-28-12-11-19-36(42-28)38-35(30-24-25-41-37(26-30)29-20-22-34(40)23-21-29)27-44(43-38)39(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-27H,40H2,1H3
InChIKeyNQZCTTMAGFPKLZ-UHFFFAOYSA-N
XLogP8.40
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline?
The IUPAC name of 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline (CID 58612149) is 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline.
What is the SMILES notation for 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline?
The canonical SMILES for 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline is Cc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(-c3ccc(N)cc3)c2)n1.
What is the InChIKey of 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline?
The InChIKey is NQZCTTMAGFPKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5/c1-28-12-11-19-36(42-28)38-35(30-24-25-41-37(26-30)29-20-22-34(40)23-21-29)27-44(43-38)39(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-27H,40H2,1H3.
What are the key properties of 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline?
4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline has a molecular weight of 569.71 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]aniline is sourced from PubChem (CID 58612149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).