4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline

C29H32N4O — CID 139296939

IUPAC4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
SMILESCOc1cccc(C)c1-n1nc2c(c1-c1ccc(N)cc1)CN(c1ccccc1C(C)C)CC2
InChIInChI=1S/C29H32N4O/c1-19(2)23-9-5-6-10-26(23)32-17-16-25-24(18-32)29(21-12-14-22(30)15-13-21)33(31-25)28-20(3)8-7-11-27(28)34-4/h5-15,19H,16-18,30H2,1-4H3
InChIKeyMXZYFRWHDDMFNN-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.12
Rot. Bonds5

About 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline

4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline (PubChem CID 139296939) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline.

Molecular Properties

Compound Name4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
PubChem CID139296939
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
SMILESCOc1cccc(C)c1-n1nc2c(c1-c1ccc(N)cc1)CN(c1ccccc1C(C)C)CC2
InChIInChI=1S/C29H32N4O/c1-19(2)23-9-5-6-10-26(23)32-17-16-25-24(18-32)29(21-12-14-22(30)15-13-21)33(31-25)28-20(3)8-7-11-27(28)34-4/h5-15,19H,16-18,30H2,1-4H3
InChIKeyMXZYFRWHDDMFNN-UHFFFAOYSA-N
XLogP6.12
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-3-phenyl-1H-indazol-6-amine
CID 10149689
4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N,N-dimethylaniline
CID 70681600
4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N-methylaniline
CID 70692175
[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296269
[2,5-difluoro-4-[2-[2-fluoro-6-(2-methylpropoxy)phenyl]-5-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296289
[4-[2-(2,6-diethylphenyl)-5-[2-(3-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296294
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296297
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296306
[4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
CID 139296315
[4-[5-butan-2-yl-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
CID 139296318
[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296326
[4-[5-(cyclopentanecarbonyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
CID 139296329

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
The IUPAC name of 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline (CID 139296939) is 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline.
What is the SMILES notation for 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
The canonical SMILES for 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline is COc1cccc(C)c1-n1nc2c(c1-c1ccc(N)cc1)CN(c1ccccc1C(C)C)CC2.
What is the InChIKey of 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
The InChIKey is MXZYFRWHDDMFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-19(2)23-9-5-6-10-26(23)32-17-16-25-24(18-32)29(21-12-14-22(30)15-13-21)33(31-25)28-20(3)8-7-11-27(28)34-4/h5-15,19H,16-18,30H2,1-4H3.
What are the key properties of 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline has a molecular weight of 452.60 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline is sourced from PubChem (CID 139296939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).