(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C16H20N4O4 — CID 94562873

IUPAC(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)NC[C@@H]2COCCO2)=NN1c1ccccc1
InChIInChI=1S/C16H20N4O4/c17-15(21)14-8-13(19-20(14)11-4-2-1-3-5-11)16(22)18-9-12-10-23-6-7-24-12/h1-5,12,14H,6-10H2,(H2,17,21)(H,18,22)/t12-,14+/m1/s1
InChIKeyXADFLJVFUYFZGA-OCCSQVGLSA-N
MW332.36 g/mol
LogP-0.36
Rot. Bonds5

About (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 94562873) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID94562873
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)NC[C@@H]2COCCO2)=NN1c1ccccc1
InChIInChI=1S/C16H20N4O4/c17-15(21)14-8-13(19-20(14)11-4-2-1-3-5-11)16(22)18-9-12-10-23-6-7-24-12/h1-5,12,14H,6-10H2,(H2,17,21)(H,18,22)/t12-,14+/m1/s1
InChIKeyXADFLJVFUYFZGA-OCCSQVGLSA-N
XLogP-0.36
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 94562873) is (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)[C@@H]1CC(C(=O)NC[C@@H]2COCCO2)=NN1c1ccccc1.
What is the InChIKey of (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is XADFLJVFUYFZGA-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H20N4O4/c17-15(21)14-8-13(19-20(14)11-4-2-1-3-5-11)16(22)18-9-12-10-23-6-7-24-12/h1-5,12,14H,6-10H2,(H2,17,21)(H,18,22)/t12-,14+/m1/s1.
What are the key properties of (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 332.36 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 94562873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).