[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C19H16ClN3O2 — CID 31921588

IUPAC[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cnn(Cc2ccccc2Cl)c1)N1CCOc2ccccc21
InChIInChI=1S/C19H16ClN3O2/c20-16-6-2-1-5-14(16)12-22-13-15(11-21-22)19(24)23-9-10-25-18-8-4-3-7-17(18)23/h1-8,11,13H,9-10,12H2
InChIKeyNYIUCZCTWLZKPV-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.62
Rot. Bonds3

About [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 31921588) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID31921588
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cnn(Cc2ccccc2Cl)c1)N1CCOc2ccccc21
InChIInChI=1S/C19H16ClN3O2/c20-16-6-2-1-5-14(16)12-22-13-15(11-21-22)19(24)23-9-10-25-18-8-4-3-7-17(18)23/h1-8,11,13H,9-10,12H2
InChIKeyNYIUCZCTWLZKPV-UHFFFAOYSA-N
XLogP3.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 38909971
[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 32534053
1-[(2-chlorophenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)pyrazole-4-carboxamide
CID 18132090
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide
CID 51271802
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,2-dimethylmorpholin-4-yl)methanone
CID 56812361
1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671528
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(7-methyl-2,3-dihydroindol-1-yl)methanone
CID 112835745
[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone
CID 94486996
4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240052
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 39688452
(4-aminopiperidin-1-yl)-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
CID 119376171
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 154759833

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 31921588) is [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is O=C(c1cnn(Cc2ccccc2Cl)c1)N1CCOc2ccccc21.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is NYIUCZCTWLZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c20-16-6-2-1-5-14(16)12-22-13-15(11-21-22)19(24)23-9-10-25-18-8-4-3-7-17(18)23/h1-8,11,13H,9-10,12H2.
What are the key properties of [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 353.81 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 31921588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).