N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide

C21H27N3O2 — CID 50951035

IUPACN-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide
SMILESC=CCn1cc([C@@H]2C[C@H](NC(=O)c3ccccc3)C[C@H](CC)O2)c(C)n1
InChIInChI=1S/C21H27N3O2/c1-4-11-24-14-19(15(3)23-24)20-13-17(12-18(5-2)26-20)22-21(25)16-9-7-6-8-10-16/h4,6-10,14,17-18,20H,1,5,11-13H2,2-3H3,(H,22,25)/t17-,18+,20+/m1/s1
InChIKeyMEMUMTMSHXLJLY-HBFSDRIKSA-N
MW353.47 g/mol
LogP3.81
Rot. Bonds6

About N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide

N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide (PubChem CID 50951035) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide
PubChem CID50951035
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide
SMILESC=CCn1cc([C@@H]2C[C@H](NC(=O)c3ccccc3)C[C@H](CC)O2)c(C)n1
InChIInChI=1S/C21H27N3O2/c1-4-11-24-14-19(15(3)23-24)20-13-17(12-18(5-2)26-20)22-21(25)16-9-7-6-8-10-16/h4,6-10,14,17-18,20H,1,5,11-13H2,2-3H3,(H,22,25)/t17-,18+,20+/m1/s1
InChIKeyMEMUMTMSHXLJLY-HBFSDRIKSA-N
XLogP3.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide with MolForge

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Related Compounds

(S)-2-amino-N-(3-(1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-pyrazol-3-yl)benzyl)propanamide
CID 44574309
ethyl 1-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
CID 827523
Ethyl 1-methyl-5-phenyl-1h-pyrazole-4-carboxylate
CID 11831241
methyl 2-({[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)benzoate
CID 2954494
ethyl 4-{[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}benzoate
CID 16026493
1-benzyl-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide
CID 16319863
Ethyl 1-tert-butyl-5-phenyl-1H-pyrazole-4-carboxylate
CID 76329694
US20230286943, Example 14
CID 162362434
methyl 4-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoate
CID 25248693
methyl 4-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoate
CID 25248694
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(methoxymethyl)benzamide
CID 30954909
1-Benzoyl-4-{1-methyl-1H,4H,6H,7H-pyrano[4,3-C]pyrazol-3-YL}piperidine
CID 91905681

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide?
The IUPAC name of N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide (CID 50951035) is N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide?
The canonical SMILES for N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide is C=CCn1cc([C@@H]2C[C@H](NC(=O)c3ccccc3)C[C@H](CC)O2)c(C)n1.
What is the InChIKey of N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide?
The InChIKey is MEMUMTMSHXLJLY-HBFSDRIKSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-4-11-24-14-19(15(3)23-24)20-13-17(12-18(5-2)26-20)22-21(25)16-9-7-6-8-10-16/h4,6-10,14,17-18,20H,1,5,11-13H2,2-3H3,(H,22,25)/t17-,18+,20+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide?
N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide has a molecular weight of 353.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-ethyl-6-(3-methyl-1-prop-2-enylpyrazol-4-yl)oxan-4-yl]benzamide is sourced from PubChem (CID 50951035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).