5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide

C20H28N4O3 — CID 175950272

IUPAC5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
SMILESC[C@@H](c1ccccc1)N1NC(C)(C(N)=O)C=C1C(=O)NCC1CCCCO1
InChIInChI=1S/C20H28N4O3/c1-14(15-8-4-3-5-9-15)24-17(12-20(2,23-24)19(21)26)18(25)22-13-16-10-6-7-11-27-16/h3-5,8-9,12,14,16,23H,6-7,10-11,13H2,1-2H3,(H2,21,26)(H,22,25)/t14-,16?,20?/m0/s1
InChIKeyASEJSRMCPFTROJ-GPWPYBQESA-N
MW372.47 g/mol
LogP1.38
Rot. Bonds6

About 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide

5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide (PubChem CID 175950272) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
PubChem CID175950272
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
SMILESC[C@@H](c1ccccc1)N1NC(C)(C(N)=O)C=C1C(=O)NCC1CCCCO1
InChIInChI=1S/C20H28N4O3/c1-14(15-8-4-3-5-9-15)24-17(12-20(2,23-24)19(21)26)18(25)22-13-16-10-6-7-11-27-16/h3-5,8-9,12,14,16,23H,6-7,10-11,13H2,1-2H3,(H2,21,26)(H,22,25)/t14-,16?,20?/m0/s1
InChIKeyASEJSRMCPFTROJ-GPWPYBQESA-N
XLogP1.38
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxolan-2-ylmethyl)-N'-(2-phenylpropyl)oxamide
CID 17201904
N-[[(2S)-oxolan-2-yl]methyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]benzamide
CID 25383699
N-[[(2R)-oxolan-2-yl]methyl]-2-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]benzamide
CID 25383704
(3R)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122236
(3S)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122235
3-amino-2-methyl-N-(oxolan-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119670098
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,2-diphenylacetate
CID 16523743
1-N-(oxolan-2-ylmethyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108973227
1-methyl-N-[[(2S)-oxan-2-yl]methyl]indole-3-carboxamide
CID 94201114
N-(oxolan-2-ylmethyl)-3-(1-phenylethylamino)propanamide
CID 109015820
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
(2R)-2-[methyl-[(2S)-2-phenylpropyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 129432264

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide (CID 175950272) is 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide is C[C@@H](c1ccccc1)N1NC(C)(C(N)=O)C=C1C(=O)NCC1CCCCO1.
What is the InChIKey of 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
The InChIKey is ASEJSRMCPFTROJ-GPWPYBQESA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14(15-8-4-3-5-9-15)24-17(12-20(2,23-24)19(21)26)18(25)22-13-16-10-6-7-11-27-16/h3-5,8-9,12,14,16,23H,6-7,10-11,13H2,1-2H3,(H2,21,26)(H,22,25)/t14-,16?,20?/m0/s1.
What are the key properties of 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide has a molecular weight of 372.47 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 175950272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).