4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline

C30H34N4 — CID 139296469

IUPAC4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
SMILESCc1cccc(C)c1-n1nc2c(c1-c1ccc(N)cc1)CN(c1ccccc1C(C)(C)C)CC2
InChIInChI=1S/C30H34N4/c1-20-9-8-10-21(2)28(20)34-29(22-13-15-23(31)16-14-22)24-19-33(18-17-26(24)32-34)27-12-7-6-11-25(27)30(3,4)5/h6-16H,17-19,31H2,1-5H3
InChIKeyVSNWYSRGRUFEPN-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.60
Rot. Bonds3

About 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline

4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline (PubChem CID 139296469) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
PubChem CID139296469
Molecular FormulaC30H34N4
Molecular Weight450.63 g/mol
Exact Mass450.28
IUPAC Name4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
SMILESCc1cccc(C)c1-n1nc2c(c1-c1ccc(N)cc1)CN(c1ccccc1C(C)(C)C)CC2
InChIInChI=1S/C30H34N4/c1-20-9-8-10-21(2)28(20)34-29(22-13-15-23(31)16-14-22)24-19-33(18-17-26(24)32-34)27-12-7-6-11-25(27)30(3,4)5/h6-16H,17-19,31H2,1-5H3
InChIKeyVSNWYSRGRUFEPN-UHFFFAOYSA-N
XLogP6.60
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,6-dimethylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 139296596
4-[2-(2,6-dimethylphenyl)-5-(2-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-N-propan-2-ylaniline
CID 157415341
[4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296405
4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
CID 138750378
[4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296479
1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone
CID 161433328
[4-[5-(3,3-dimethylbutanoyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296783
[4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296379
[2-fluoro-4-[5-(3-fluoro-5-methyl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296327
4-(azetidin-1-yl)-2-(2,6-dimethylphenyl)-6-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71238867
[4-[5-(3-chloro-5-propan-2-yl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296261
3-bromo-5-(3-chloro-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 170176434

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
The IUPAC name of 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline (CID 139296469) is 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline.
What is the SMILES notation for 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
The canonical SMILES for 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline is Cc1cccc(C)c1-n1nc2c(c1-c1ccc(N)cc1)CN(c1ccccc1C(C)(C)C)CC2.
What is the InChIKey of 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
The InChIKey is VSNWYSRGRUFEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4/c1-20-9-8-10-21(2)28(20)34-29(22-13-15-23(31)16-14-22)24-19-33(18-17-26(24)32-34)27-12-7-6-11-25(27)30(3,4)5/h6-16H,17-19,31H2,1-5H3.
What are the key properties of 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline has a molecular weight of 450.63 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline is sourced from PubChem (CID 139296469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).