N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide

C20H23N3O3 — CID 159744127

IUPACN-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide
SMILESCCC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)n([C@H](C)c2ccccc2)n1
InChIInChI=1S/C20H23N3O3/c1-3-18(24)16-9-17(20(25)21-19-14-10-26-11-15(14)19)23(22-16)12(2)13-7-5-4-6-8-13/h4-9,12,14-15,19H,3,10-11H2,1-2H3,(H,21,25)/t12-,14-,15+,19?/m1/s1
InChIKeyNCVFHFYBFLFNDE-ZWRWATNASA-N
MW353.42 g/mol
LogP2.46
Rot. Bonds6

About N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide

N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide (PubChem CID 159744127) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide
PubChem CID159744127
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide
SMILESCCC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)n([C@H](C)c2ccccc2)n1
InChIInChI=1S/C20H23N3O3/c1-3-18(24)16-9-17(20(25)21-19-14-10-26-11-15(14)19)23(22-16)12(2)13-7-5-4-6-8-13/h4-9,12,14-15,19H,3,10-11H2,1-2H3,(H,21,25)/t12-,14-,15+,19?/m1/s1
InChIKeyNCVFHFYBFLFNDE-ZWRWATNASA-N
XLogP2.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 147499857
5-N-[(2S)-butan-2-yl]-3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 167262141
5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide
CID 153297978
5-N-(cyclopropylmethyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418016
5-N-(4-hydroxy-4-methylcyclohexyl)-3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 147349873
2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide
CID 163971241
5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 135318596
2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 131997330
5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-(3-methylphenyl)ethyl]pyrazole-3,5-dicarboxamide
CID 147447652
3-N-methyl-5-N-(1-methylpyrazol-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 153297955
methoxycyclopentane;3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 142418233
3-N-methyl-1-[(1S)-1-phenylethyl]-5-N-(2-pyridin-2-ylethyl)pyrazole-3,5-dicarboxamide
CID 142418210

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide?
The IUPAC name of N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide (CID 159744127) is N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide?
The canonical SMILES for N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide is CCC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)n([C@H](C)c2ccccc2)n1.
What is the InChIKey of N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide?
The InChIKey is NCVFHFYBFLFNDE-ZWRWATNASA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-18(24)16-9-17(20(25)21-19-14-10-26-11-15(14)19)23(22-16)12(2)13-7-5-4-6-8-13/h4-9,12,14-15,19H,3,10-11H2,1-2H3,(H,21,25)/t12-,14-,15+,19?/m1/s1.
What are the key properties of N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide?
N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide is sourced from PubChem (CID 159744127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).