2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate

C18H16ClN5O3 — CID 108747474

IUPAC2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)OCCCl)nc12
InChIInChI=1S/C18H16ClN5O3/c1-11-8-15(22-16-13(11)4-3-5-14(16)26-2)24-17(12(9-20)10-21-24)23-18(25)27-7-6-19/h3-5,8,10H,6-7H2,1-2H3,(H,23,25)
InChIKeyWKZUBNUBEMLKCS-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.40
Rot. Bonds5

About 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate

2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate (PubChem CID 108747474) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate
PubChem CID108747474
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)OCCCl)nc12
InChIInChI=1S/C18H16ClN5O3/c1-11-8-15(22-16-13(11)4-3-5-14(16)26-2)24-17(12(9-20)10-21-24)23-18(25)27-7-6-19/h3-5,8,10H,6-7H2,1-2H3,(H,23,25)
InChIKeyWKZUBNUBEMLKCS-UHFFFAOYSA-N
XLogP3.40
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(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
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747463
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-[[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]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108747519
5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779302
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108797999
2-cyano-N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108769426
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
CID 108769476
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108769465

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate (CID 108747474) is 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate is COc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)OCCCl)nc12.
What is the InChIKey of 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate?
The InChIKey is WKZUBNUBEMLKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-11-8-15(22-16-13(11)4-3-5-14(16)26-2)24-17(12(9-20)10-21-24)23-18(25)27-7-6-19/h3-5,8,10H,6-7H2,1-2H3,(H,23,25).
What are the key properties of 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate?
2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate has a molecular weight of 385.81 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 108747474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).