3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile

C25H21N3O — CID 175435821

IUPAC3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile
SMILESCOc1ccc(-c2cc(C#N)cc(Cc3ccccc3)c2)c2cn(C3CC3)nc12
InChIInChI=1S/C25H21N3O/c1-29-24-10-9-22(23-16-28(21-7-8-21)27-25(23)24)20-13-18(12-19(14-20)15-26)11-17-5-3-2-4-6-17/h2-6,9-10,12-14,16,21H,7-8,11H2,1H3
InChIKeySCNWWXHMCCCVNB-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.51
Rot. Bonds5

About 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile

3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile (PubChem CID 175435821) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile
PubChem CID175435821
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile
SMILESCOc1ccc(-c2cc(C#N)cc(Cc3ccccc3)c2)c2cn(C3CC3)nc12
InChIInChI=1S/C25H21N3O/c1-29-24-10-9-22(23-16-28(21-7-8-21)27-25(23)24)20-13-18(12-19(14-20)15-26)11-17-5-3-2-4-6-17/h2-6,9-10,12-14,16,21H,7-8,11H2,1H3
InChIKeySCNWWXHMCCCVNB-UHFFFAOYSA-N
XLogP5.51
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclopropyl-7-(difluoromethoxy)-4-(3,4,5-trimethoxyphenyl)indazole
CID 172638504
2-Cyclopropyl-7-(difluoromethoxy)-4-(2-methoxy-4-pyridinyl)indazole
CID 175435811
3-(2-Cyclopropyl-7-methoxyindazol-4-yl)benzamide
CID 175435812
2-Cyclopropyl-7-(difluoromethoxy)-4-(2-fluoro-4-pyridinyl)indazole
CID 175435814
2-Cyclopropyl-7-methoxy-4-pyridin-4-ylindazole
CID 175435815
1-[4-(3-cyanophenyl)-7-methoxyindazol-2-yl]-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 175435816
1-(2-Cyclopropyl-7-methoxyindazol-4-yl)indole-5-carbonitrile
CID 175435818
3-(2-Cyclopropyl-7-methoxyindazol-4-yl)benzonitrile
CID 175435819
1-[3-[2-Cyclopropyl-7-(difluoromethoxy)indazol-4-yl]phenyl]ethanone
CID 175435820
2-Cyclopropyl-7-methoxy-4-(3,4,5-trimethoxyphenyl)indazole
CID 175435826
1-[3-(2-Cyclopropyl-7-methoxyindazol-4-yl)phenyl]ethanone
CID 175435827
2-Cyclopropyl-7-(difluoromethoxy)-4-pyridin-4-ylindazole
CID 175435828

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile?
The IUPAC name of 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile (CID 175435821) is 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile.
What is the SMILES notation for 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile?
The canonical SMILES for 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile is COc1ccc(-c2cc(C#N)cc(Cc3ccccc3)c2)c2cn(C3CC3)nc12.
What is the InChIKey of 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile?
The InChIKey is SCNWWXHMCCCVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-29-24-10-9-22(23-16-28(21-7-8-21)27-25(23)24)20-13-18(12-19(14-20)15-26)11-17-5-3-2-4-6-17/h2-6,9-10,12-14,16,21H,7-8,11H2,1H3.
What are the key properties of 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile?
3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile has a molecular weight of 379.46 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(2-cyclopropyl-7-methoxyindazol-4-yl)benzonitrile is sourced from PubChem (CID 175435821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).