4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C15H15N3O4 — CID 138029522

IUPAC4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1[nH]ncc1C(=O)N1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C15H15N3O4/c1-9-11(8-16-17-9)14(19)18-6-7-22-12-5-3-2-4-10(12)13(18)15(20)21/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,20,21)
InChIKeyYCKANNGOLAGOGV-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.38
Rot. Bonds2

About 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 138029522) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID138029522
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1[nH]ncc1C(=O)N1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C15H15N3O4/c1-9-11(8-16-17-9)14(19)18-6-7-22-12-5-3-2-4-10(12)13(18)15(20)21/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,20,21)
InChIKeyYCKANNGOLAGOGV-UHFFFAOYSA-N
XLogP1.38
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029572
4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029585
4-(2-ethyl-5-methyltriazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029527
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone
CID 62922896
(2R)-1-(5-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78993916
[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 129486414
(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631438
2-[1-(5-methyl-1H-pyrazole-4-carbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80571933
2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
CID 164641505
4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021370
4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 154771275
4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138052635

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 138029522) is 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is Cc1[nH]ncc1C(=O)N1CCOc2ccccc2C1C(=O)O.
What is the InChIKey of 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is YCKANNGOLAGOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-9-11(8-16-17-9)14(19)18-6-7-22-12-5-3-2-4-10(12)13(18)15(20)21/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 138029522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).