3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide

C19H24N4O3 — CID 142418113

IUPAC3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CCOCC2)n([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C19H24N4O3/c1-13(14-6-4-3-5-7-14)23-17(12-16(22-23)18(24)20-2)19(25)21-15-8-10-26-11-9-15/h3-7,12-13,15H,8-11H2,1-2H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyHOTWUHPSWLLLCE-ZDUSSCGKSA-N
MW356.43 g/mol
LogP1.76
Rot. Bonds5

About 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide

3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide (PubChem CID 142418113) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
PubChem CID142418113
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CCOCC2)n([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C19H24N4O3/c1-13(14-6-4-3-5-7-14)23-17(12-16(22-23)18(24)20-2)19(25)21-15-8-10-26-11-9-15/h3-7,12-13,15H,8-11H2,1-2H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyHOTWUHPSWLLLCE-ZDUSSCGKSA-N
XLogP1.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide (CID 142418113) is 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CCOCC2)n([C@@H](C)c2ccccc2)n1.
What is the InChIKey of 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
The InChIKey is HOTWUHPSWLLLCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13(14-6-4-3-5-7-14)23-17(12-16(22-23)18(24)20-2)19(25)21-15-8-10-26-11-9-15/h3-7,12-13,15H,8-11H2,1-2H3,(H,20,24)(H,21,25)/t13-/m0/s1.
What are the key properties of 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 142418113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).