2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone

C19H17N3O2 — CID 43074301

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCOc4ccccc43)[nH]n2)cc1
InChIInChI=1S/C19H17N3O2/c1-13-6-8-14(9-7-13)15-12-16(21-20-15)19(23)22-10-11-24-18-5-3-2-4-17(18)22/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyVPBPWOCHRRTIIF-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.42
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone

2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 43074301) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID43074301
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCOc4ccccc43)[nH]n2)cc1
InChIInChI=1S/C19H17N3O2/c1-13-6-8-14(9-7-13)15-12-16(21-20-15)19(23)22-10-11-24-18-5-3-2-4-17(18)22/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyVPBPWOCHRRTIIF-UHFFFAOYSA-N
XLogP3.42
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-5-ethyl-1H-pyrazol-3-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 62082873
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046466
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone
CID 39868317
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 20864943
2,3-dihydro-1,4-benzoxazin-4-yl-(3-methylfuran-2-yl)methanone
CID 47182100
(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 102705146
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
CID 97274526
2,3-dihydro-1,4-benzoxazin-4-yl-(4,5-dimethylthiophen-3-yl)methanone
CID 84554311
2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone
CID 42418575
1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 71946719
[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 131928830

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone (CID 43074301) is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCOc4ccccc43)[nH]n2)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is VPBPWOCHRRTIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-13-6-8-14(9-7-13)15-12-16(21-20-15)19(23)22-10-11-24-18-5-3-2-4-17(18)22/h2-9,12H,10-11H2,1H3,(H,20,21).
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 319.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 43074301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).