N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide

C23H17N7O6 — CID 108747463

IUPACN-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)nc12
InChIInChI=1S/C23H17N7O6/c1-12-7-20(26-21-16(12)5-4-6-19(21)36-3)28-22(14(10-24)11-25-28)27-23(31)17-8-15(29(32)33)9-18(13(17)2)30(34)35/h4-9,11H,1-3H3,(H,27,31)
InChIKeyBWKIDOREWBVUNY-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.99
Rot. Bonds6

About N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide

N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide (PubChem CID 108747463) has the molecular formula C23H17N7O6 and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
PubChem CID108747463
Molecular FormulaC23H17N7O6
Molecular Weight487.43 g/mol
Exact Mass487.12
IUPAC NameN-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)nc12
InChIInChI=1S/C23H17N7O6/c1-12-7-20(26-21-16(12)5-4-6-19(21)36-3)28-22(14(10-24)11-25-28)27-23(31)17-8-15(29(32)33)9-18(13(17)2)30(34)35/h4-9,11H,1-3H3,(H,27,31)
InChIKeyBWKIDOREWBVUNY-UHFFFAOYSA-N
XLogP3.99
TPSA179.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747322
4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide
CID 108784044
2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate
CID 108747474
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108747482
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108747495
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108797999
N-[4-[[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]sulfamoyl]phenyl]acetamide
CID 108784040
5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779323
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
CID 108741843
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108769565
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108747503
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108747519

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide (CID 108747463) is N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide is COc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)nc12.
What is the InChIKey of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide?
The InChIKey is BWKIDOREWBVUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O6/c1-12-7-20(26-21-16(12)5-4-6-19(21)36-3)28-22(14(10-24)11-25-28)27-23(31)17-8-15(29(32)33)9-18(13(17)2)30(34)35/h4-9,11H,1-3H3,(H,27,31).
What are the key properties of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide?
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide has a molecular weight of 487.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 108747463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).