4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide

C25H25ClN4O3 — CID 108769248

IUPAC4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide
SMILESCOc1cccc2c(C)cc(-n3nc(C)cc3NC(=O)CCCOc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H25ClN4O3/c1-16-14-22(28-25-20(16)6-4-7-21(25)32-3)30-23(15-17(2)29-30)27-24(31)8-5-13-33-19-11-9-18(26)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,27,31)
InChIKeyMSHCHFHIFCRSBV-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.50
Rot. Bonds8

About 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide

4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide (PubChem CID 108769248) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide
PubChem CID108769248
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide
SMILESCOc1cccc2c(C)cc(-n3nc(C)cc3NC(=O)CCCOc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H25ClN4O3/c1-16-14-22(28-25-20(16)6-4-7-21(25)32-3)30-23(15-17(2)29-30)27-24(31)8-5-13-33-19-11-9-18(26)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,27,31)
InChIKeyMSHCHFHIFCRSBV-UHFFFAOYSA-N
XLogP5.50
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
CID 108747124
2-(2,5-dichlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 108769235
N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]-4-(4-ethylphenoxy)butanamide
CID 108769710
methyl N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]carbamate
CID 108747073
N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]-2-(2-prop-2-enoxyphenoxy)acetamide
CID 108769239
N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]-5-methylfuran-2-carboxamide
CID 108747115
2-(4-chloro-3-methylphenoxy)-N-[2-(4,8-dimethylquinolin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 108769694
4-(4-chlorophenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19218843
4-(4-methoxyphenyl)-N-[5-methyl-2-(4-methylquinolin-2-yl)pyrazol-3-yl]-4-oxobutanamide
CID 108747214
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
CID 108769476
4-(4-chlorophenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 7790413
N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]-6-(4-methoxyphenyl)pyridazin-3-amine
CID 108779054

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide (CID 108769248) is 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide is COc1cccc2c(C)cc(-n3nc(C)cc3NC(=O)CCCOc3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide?
The InChIKey is MSHCHFHIFCRSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-16-14-22(28-25-20(16)6-4-7-21(25)32-3)30-23(15-17(2)29-30)27-24(31)8-5-13-33-19-11-9-18(26)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,27,31).
What are the key properties of 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide?
4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide has a molecular weight of 464.95 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[2-(8-methoxy-4-methylquinolin-2-yl)-5-methylpyrazol-3-yl]butanamide is sourced from PubChem (CID 108769248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).