(4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C21H21N3O3 — CID 95898987

IUPAC(4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCCOc1cn(-c2ccccc2)nc1C(=O)N1c2ccccc2OC[C@@H]1C
InChIInChI=1S/C21H21N3O3/c1-3-26-19-13-23(16-9-5-4-6-10-16)22-20(19)21(25)24-15(2)14-27-18-12-8-7-11-17(18)24/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
InChIKeyDYMGTVPVEYEQFA-HNNXBMFYSA-N
MW363.42 g/mol
LogP3.70
Rot. Bonds4

About (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

(4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 95898987) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID95898987
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCCOc1cn(-c2ccccc2)nc1C(=O)N1c2ccccc2OC[C@@H]1C
InChIInChI=1S/C21H21N3O3/c1-3-26-19-13-23(16-9-5-4-6-10-16)22-20(19)21(25)24-15(2)14-27-18-12-8-7-11-17(18)24/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
InChIKeyDYMGTVPVEYEQFA-HNNXBMFYSA-N
XLogP3.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 124607162
(4-ethoxy-1-phenylpyrazol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429819
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 99638837
(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898926
ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 112830092
3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125152276
(2,6-dimethyl-3-pyridinyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71987114
(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71924779
ethyl 4-(4-methoxy-1-phenylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 17404168
[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898986
1-(1-phenyl-4-propoxypyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119357004

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 95898987) is (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is CCOc1cn(-c2ccccc2)nc1C(=O)N1c2ccccc2OC[C@@H]1C.
What is the InChIKey of (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is DYMGTVPVEYEQFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-26-19-13-23(16-9-5-4-6-10-16)22-20(19)21(25)24-15(2)14-27-18-12-8-7-11-17(18)24/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1.
What are the key properties of (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
(4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 363.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 95898987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).