5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile

C19H13ClN8O3 — CID 108779323

IUPAC5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3Nc3ncnc(Cl)c3[N+](=O)[O-])nc12
InChIInChI=1S/C19H13ClN8O3/c1-10-6-14(25-15-12(10)4-3-5-13(15)31-2)27-19(11(7-21)8-24-27)26-18-16(28(29)30)17(20)22-9-23-18/h3-6,8-9H,1-2H3,(H,22,23,26)
InChIKeyDQXNLCZEVHOCAE-UHFFFAOYSA-N
MW436.82 g/mol
LogP3.70
Rot. Bonds5

About 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile

5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile (PubChem CID 108779323) has the molecular formula C19H13ClN8O3 and a molecular weight of 436.82 g/mol. Its IUPAC name is 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
PubChem CID108779323
Molecular FormulaC19H13ClN8O3
Molecular Weight436.82 g/mol
Exact Mass436.08
IUPAC Name5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3Nc3ncnc(Cl)c3[N+](=O)[O-])nc12
InChIInChI=1S/C19H13ClN8O3/c1-10-6-14(25-15-12(10)4-3-5-13(15)31-2)27-19(11(7-21)8-24-27)26-18-16(28(29)30)17(20)22-9-23-18/h3-6,8-9H,1-2H3,(H,22,23,26)
InChIKeyDQXNLCZEVHOCAE-UHFFFAOYSA-N
XLogP3.70
TPSA144.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 53.70
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 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile with MolForge

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Related Compounds

5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779302
4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide
CID 108784044
5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779253
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747463
5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108778836
2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate
CID 108747474
5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779236
N-[4-[[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]sulfamoyl]phenyl]acetamide
CID 108784040
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]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108769565
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
1-(3-chlorophenyl)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 108779030

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile (CID 108779323) is 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile is COc1cccc2c(C)cc(-n3ncc(C#N)c3Nc3ncnc(Cl)c3[N+](=O)[O-])nc12.
What is the InChIKey of 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile?
The InChIKey is DQXNLCZEVHOCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN8O3/c1-10-6-14(25-15-12(10)4-3-5-13(15)31-2)27-19(11(7-21)8-24-27)26-18-16(28(29)30)17(20)22-9-23-18/h3-6,8-9H,1-2H3,(H,22,23,26).
What are the key properties of 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile?
5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile has a molecular weight of 436.82 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 108779323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).