1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide

C21H26N4O4 — CID 149299229

IUPAC1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N[C@]23CCOC[C@H]2C3)n([C@@H](C)c2cccc(OC)c2)n1
InChIInChI=1S/C21H26N4O4/c1-13(14-5-4-6-16(9-14)28-3)25-18(10-17(24-25)19(26)22-2)20(27)23-21-7-8-29-12-15(21)11-21/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,22,26)(H,23,27)/t13-,15+,21-/m0/s1
InChIKeyXWKHXIMPJKAOHR-KUUHDYPXSA-N
MW398.46 g/mol
LogP1.77
Rot. Bonds6

About 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide

1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide (PubChem CID 149299229) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide
PubChem CID149299229
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N[C@]23CCOC[C@H]2C3)n([C@@H](C)c2cccc(OC)c2)n1
InChIInChI=1S/C21H26N4O4/c1-13(14-5-4-6-16(9-14)28-3)25-18(10-17(24-25)19(26)22-2)20(27)23-21-7-8-29-12-15(21)11-21/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,22,26)(H,23,27)/t13-,15+,21-/m0/s1
InChIKeyXWKHXIMPJKAOHR-KUUHDYPXSA-N
XLogP1.77
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide with MolForge

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Related Compounds

1-[1-(3-methoxyphenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylic acid
CID 167262385
5-N-(cyclopropylmethyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418016
methoxycyclopentane;3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 142418233
3-N-methyl-5-N-(1-methylpyrazol-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 153297955
5-N-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 147499857
5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 135318596
3-N-methyl-1-[(1S)-1-phenylethyl]-5-N-(2-pyridin-2-ylethyl)pyrazole-3,5-dicarboxamide
CID 142418210
N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide
CID 159744127
N-[1-(3-methoxyphenyl)ethyl]oxan-3-amine
CID 55188770
5-bromo-2-hydroxy-3-[(3-methoxyphenyl)-(oxiran-2-yl)methyl]-N-methylbenzamide
CID 131987138
2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 81354077
[(1R)-1-(3-methoxyphenyl)ethyl]-trimethylsilane
CID 132551583

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide (CID 149299229) is 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)N[C@]23CCOC[C@H]2C3)n([C@@H](C)c2cccc(OC)c2)n1.
What is the InChIKey of 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide?
The InChIKey is XWKHXIMPJKAOHR-KUUHDYPXSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(14-5-4-6-16(9-14)28-3)25-18(10-17(24-25)19(26)22-2)20(27)23-21-7-8-29-12-15(21)11-21/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,22,26)(H,23,27)/t13-,15+,21-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide?
1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide has a molecular weight of 398.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-methoxyphenyl)ethyl]-3-N-methyl-5-N-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 149299229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).