4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide

C19H12Cl3N5O — CID 91571954

IUPAC4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)c1cc(C#N)ccc1C(N)=O
InChIInChI=1S/C19H12Cl3N5O/c1-19(8-24,13-4-10(6-23)2-3-11(13)18(25)28)9-27-7-12-14(20)5-15(21)16(22)17(12)26-27/h2-5,7H,9H2,1H3,(H2,25,28)
InChIKeyNVVWDZQFWDLPPG-UHFFFAOYSA-N
MW432.70 g/mol
LogP4.45
Rot. Bonds4

About 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide

4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide (PubChem CID 91571954) has the molecular formula C19H12Cl3N5O and a molecular weight of 432.70 g/mol. Its IUPAC name is 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide
PubChem CID91571954
Molecular FormulaC19H12Cl3N5O
Molecular Weight432.70 g/mol
Exact Mass431.01
IUPAC Name4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)c1cc(C#N)ccc1C(N)=O
InChIInChI=1S/C19H12Cl3N5O/c1-19(8-24,13-4-10(6-23)2-3-11(13)18(25)28)9-27-7-12-14(20)5-15(21)16(22)17(12)26-27/h2-5,7H,9H2,1H3,(H2,25,28)
InChIKeyNVVWDZQFWDLPPG-UHFFFAOYSA-N
XLogP4.45
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methyl-3-(4,6,7-trichloroindazol-2-yl)propanenitrile
CID 66620891
2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
CID 90974014
2-chloro-4-cyanobenzohydrazide
CID 130952526
4-amino-1-[(4-cyano-2-methylphenyl)methyl]pyrazole-3-carboxamide
CID 107345349
5-cyano-2-fluorobenzamide;hydrochloride
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5-chloro-1-[(2-chloro-5-cyanophenyl)methyl]-2-iminopyridine-3-carboxamide
CID 59151545
2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 142670924
4-chloro-2-[(4-cyanophenyl)methoxy]benzamide
CID 47467976
3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile
CID 156891469
2,4-bis(2-methylbutan-2-yl)benzamide
CID 91508673
N-(2-chloro-4-cyanophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103799786
(2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 146315100

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide?
The IUPAC name of 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide (CID 91571954) is 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide is CC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)c1cc(C#N)ccc1C(N)=O.
What is the InChIKey of 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide?
The InChIKey is NVVWDZQFWDLPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N5O/c1-19(8-24,13-4-10(6-23)2-3-11(13)18(25)28)9-27-7-12-14(20)5-15(21)16(22)17(12)26-27/h2-5,7H,9H2,1H3,(H2,25,28).
What are the key properties of 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide?
4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide has a molecular weight of 432.70 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]benzamide is sourced from PubChem (CID 91571954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).