4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide

C28H23N5O — CID 143915898

IUPAC4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide
SMILESCC(C)(C#N)Cc1ccc(-c2n[nH]c3cnc4ccc(-c5ccc(C(N)=O)cc5)cc4c23)cc1
InChIInChI=1S/C28H23N5O/c1-28(2,16-29)14-17-3-5-19(6-4-17)26-25-22-13-21(18-7-9-20(10-8-18)27(30)34)11-12-23(22)31-15-24(25)32-33-26/h3-13,15H,14H2,1-2H3,(H2,30,34)(H,32,33)
InChIKeyCMMHPEXCOGPPIR-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.64
Rot. Bonds5

About 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide

4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide (PubChem CID 143915898) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide.

Molecular Properties

Compound Name4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide
PubChem CID143915898
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC Name4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide
SMILESCC(C)(C#N)Cc1ccc(-c2n[nH]c3cnc4ccc(-c5ccc(C(N)=O)cc5)cc4c23)cc1
InChIInChI=1S/C28H23N5O/c1-28(2,16-29)14-17-3-5-19(6-4-17)26-25-22-13-21(18-7-9-20(10-8-18)27(30)34)11-12-23(22)31-15-24(25)32-33-26/h3-13,15H,14H2,1-2H3,(H2,30,34)(H,32,33)
InChIKeyCMMHPEXCOGPPIR-UHFFFAOYSA-N
XLogP5.64
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 58412351
ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile
CID 143915939
N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide
CID 123636462
2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 58412287
2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 58412517
N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide
CID 44594634
2-[4-[8-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 58412416
2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 58412414
[1-[[5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]-3-pyridinyl]carbamoyl]cyclopropyl] cyclopropanecarboxylate
CID 67391351
2-methyl-2-[4-[8-[3-(pyridin-2-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 44595202
2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 58412359
2-methyl-2-[4-[8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 44594638

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide?
The IUPAC name of 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide (CID 143915898) is 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide.
What is the SMILES notation for 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide?
The canonical SMILES for 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide is CC(C)(C#N)Cc1ccc(-c2n[nH]c3cnc4ccc(-c5ccc(C(N)=O)cc5)cc4c23)cc1.
What is the InChIKey of 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide?
The InChIKey is CMMHPEXCOGPPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O/c1-28(2,16-29)14-17-3-5-19(6-4-17)26-25-22-13-21(18-7-9-20(10-8-18)27(30)34)11-12-23(22)31-15-24(25)32-33-26/h3-13,15H,14H2,1-2H3,(H2,30,34)(H,32,33).
What are the key properties of 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide?
4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide has a molecular weight of 445.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-cyano-2-methylpropyl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]benzamide is sourced from PubChem (CID 143915898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).