2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide

C24H29N3O4 — CID 46969712

IUPAC2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide
SMILESCc1cc(C)cc(C2(CNC(=O)Cc3c(C)c4c(C)[nH]nc4oc3=O)CCOCC2)c1
InChIInChI=1S/C24H29N3O4/c1-14-9-15(2)11-18(10-14)24(5-7-30-8-6-24)13-25-20(28)12-19-16(3)21-17(4)26-27-22(21)31-23(19)29/h9-11H,5-8,12-13H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyNWRRBPCNBYSKIJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.16
Rot. Bonds5

About 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide

2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide (PubChem CID 46969712) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide
PubChem CID46969712
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide
SMILESCc1cc(C)cc(C2(CNC(=O)Cc3c(C)c4c(C)[nH]nc4oc3=O)CCOCC2)c1
InChIInChI=1S/C24H29N3O4/c1-14-9-15(2)11-18(10-14)24(5-7-30-8-6-24)13-25-20(28)12-19-16(3)21-17(4)26-27-22(21)31-23(19)29/h9-11H,5-8,12-13H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyNWRRBPCNBYSKIJ-UHFFFAOYSA-N
XLogP3.16
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide (CID 46969712) is 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide is Cc1cc(C)cc(C2(CNC(=O)Cc3c(C)c4c(C)[nH]nc4oc3=O)CCOCC2)c1.
What is the InChIKey of 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide?
The InChIKey is NWRRBPCNBYSKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-14-9-15(2)11-18(10-14)24(5-7-30-8-6-24)13-25-20(28)12-19-16(3)21-17(4)26-27-22(21)31-23(19)29/h9-11H,5-8,12-13H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide?
2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide has a molecular weight of 423.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide is sourced from PubChem (CID 46969712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).