(4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C22H23N3O4 — CID 124607162

IUPAC(4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCCOc1cn(-c2ccccc2)nc1C(=O)N1C[C@@H](C)Oc2ccc(OC)cc21
InChIInChI=1S/C22H23N3O4/c1-4-28-20-14-25(16-8-6-5-7-9-16)23-21(20)22(26)24-13-15(2)29-19-11-10-17(27-3)12-18(19)24/h5-12,14-15H,4,13H2,1-3H3/t15-/m1/s1
InChIKeyWZLFUAAYEDRLSW-OAHLLOKOSA-N
MW393.44 g/mol
LogP3.71
Rot. Bonds5

About (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

(4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 124607162) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID124607162
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCCOc1cn(-c2ccccc2)nc1C(=O)N1C[C@@H](C)Oc2ccc(OC)cc21
InChIInChI=1S/C22H23N3O4/c1-4-28-20-14-25(16-8-6-5-7-9-16)23-21(20)22(26)24-13-15(2)29-19-11-10-17(27-3)12-18(19)24/h5-12,14-15H,4,13H2,1-3H3/t15-/m1/s1
InChIKeyWZLFUAAYEDRLSW-OAHLLOKOSA-N
XLogP3.71
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898987
[1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 99823947
[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 99816977
(3-chloro-4-pyridinyl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 129370455
(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 99638837
(4-ethoxy-1-phenylpyrazol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429819
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112798267
N-[4-(6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2-pyridinyl]cyclopropanecarboxamide
CID 138997436
ethyl 4-(4-methoxy-1-phenylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 17404168
[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 99816982
1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile
CID 124615412
[(1R,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95040685

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 124607162) is (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is CCOc1cn(-c2ccccc2)nc1C(=O)N1C[C@@H](C)Oc2ccc(OC)cc21.
What is the InChIKey of (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is WZLFUAAYEDRLSW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-28-20-14-25(16-8-6-5-7-9-16)23-21(20)22(26)24-13-15(2)29-19-11-10-17(27-3)12-18(19)24/h5-12,14-15H,4,13H2,1-3H3/t15-/m1/s1.
What are the key properties of (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
(4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 124607162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).