N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide

C21H21N5O3 — CID 118171502

IUPACN-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
SMILESCOc1cc(C(=O)Nc2c(C)nn(Cc3cc(C)on3)c2C)c2ccccc2n1
InChIInChI=1S/C21H21N5O3/c1-12-9-15(25-29-12)11-26-14(3)20(13(2)24-26)23-21(27)17-10-19(28-4)22-18-8-6-5-7-16(17)18/h5-10H,11H2,1-4H3,(H,23,27)
InChIKeyXXVLVEIEPRJFDT-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.65
Rot. Bonds5

About N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide

N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide (PubChem CID 118171502) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
PubChem CID118171502
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
SMILESCOc1cc(C(=O)Nc2c(C)nn(Cc3cc(C)on3)c2C)c2ccccc2n1
InChIInChI=1S/C21H21N5O3/c1-12-9-15(25-29-12)11-26-14(3)20(13(2)24-26)23-21(27)17-10-19(28-4)22-18-8-6-5-7-16(17)18/h5-10H,11H2,1-4H3,(H,23,27)
InChIKeyXXVLVEIEPRJFDT-UHFFFAOYSA-N
XLogP3.65
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide (CID 118171502) is N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide is COc1cc(C(=O)Nc2c(C)nn(Cc3cc(C)on3)c2C)c2ccccc2n1.
What is the InChIKey of N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide?
The InChIKey is XXVLVEIEPRJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12-9-15(25-29-12)11-26-14(3)20(13(2)24-26)23-21(27)17-10-19(28-4)22-18-8-6-5-7-16(17)18/h5-10H,11H2,1-4H3,(H,23,27).
What are the key properties of N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide?
N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide is sourced from PubChem (CID 118171502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).