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

C16H17N3O4 — CID 138029585

IUPAC4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1cn(C)nc1C(=O)N1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C16H17N3O4/c1-10-9-18(2)17-13(10)15(20)19-7-8-23-12-6-4-3-5-11(12)14(19)16(21)22/h3-6,9,14H,7-8H2,1-2H3,(H,21,22)
InChIKeyHACDVAVSUVJLFD-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.39
Rot. Bonds2

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

4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 138029585) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID138029585
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1cn(C)nc1C(=O)N1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C16H17N3O4/c1-10-9-18(2)17-13(10)15(20)19-7-8-23-12-6-4-3-5-11(12)14(19)16(21)22/h3-6,9,14H,7-8H2,1-2H3,(H,21,22)
InChIKeyHACDVAVSUVJLFD-UHFFFAOYSA-N
XLogP1.39
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-ethyl-5-methyltriazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029527
4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029522
4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029572
4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138052635
(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631438
4-(3-hydroxy-3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 167756535
[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 138024837
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
2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021426
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
CID 110872018

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 138029585) is 4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is Cc1cn(C)nc1C(=O)N1CCOc2ccccc2C1C(=O)O.
What is the InChIKey of 4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is HACDVAVSUVJLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-9-18(2)17-13(10)15(20)19-7-8-23-12-6-4-3-5-11(12)14(19)16(21)22/h3-6,9,14H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 138029585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).