4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C20H18N6O3 — CID 126561313

IUPAC4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ncco2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccccc12
InChIInChI=1S/C20H18N6O3/c1-11-18(12(2)26(25-11)10-17-22-7-8-29-17)24-20(28)14-9-16(19(21)27)23-15-6-4-3-5-13(14)15/h3-9H,10H2,1-2H3,(H2,21,27)(H,24,28)
InChIKeyXCEDFJRRQMQJHU-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.44
Rot. Bonds5

About 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 126561313) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID126561313
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ncco2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccccc12
InChIInChI=1S/C20H18N6O3/c1-11-18(12(2)26(25-11)10-17-22-7-8-29-17)24-20(28)14-9-16(19(21)27)23-15-6-4-3-5-13(14)15/h3-9H,10H2,1-2H3,(H2,21,27)(H,24,28)
InChIKeyXCEDFJRRQMQJHU-UHFFFAOYSA-N
XLogP2.44
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 126561313) is 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1nn(Cc2ncco2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccccc12.
What is the InChIKey of 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is XCEDFJRRQMQJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-11-18(12(2)26(25-11)10-17-22-7-8-29-17)24-20(28)14-9-16(19(21)27)23-15-6-4-3-5-13(14)15/h3-9H,10H2,1-2H3,(H2,21,27)(H,24,28).
What are the key properties of 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 390.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3,5-dimethyl-1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 126561313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).