4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C18H23N3O3 — CID 167750844

IUPAC4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCC(C)(C)c1[nH]ncc1CN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)16-13(9-19-20-16)11-21-7-8-24-15-12(10-21)5-4-6-14(15)17(22)23/h4-6,9H,7-8,10-11H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyPAYJWWHMWWOIOG-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.80
Rot. Bonds3

About 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 167750844) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID167750844
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCC(C)(C)c1[nH]ncc1CN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)16-13(9-19-20-16)11-21-7-8-24-15-12(10-21)5-4-6-14(15)17(22)23/h4-6,9H,7-8,10-11H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyPAYJWWHMWWOIOG-UHFFFAOYSA-N
XLogP2.80
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 167750844) is 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is CC(C)(C)c1[nH]ncc1CN1CCOc2c(cccc2C(=O)O)C1.
What is the InChIKey of 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is PAYJWWHMWWOIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)16-13(9-19-20-16)11-21-7-8-24-15-12(10-21)5-4-6-14(15)17(22)23/h4-6,9H,7-8,10-11H2,1-3H3,(H,19,20)(H,22,23).
What are the key properties of 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 167750844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).