4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C18H23N3O3 — CID 154846012

IUPAC4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCC(C)c1cnn(C)c1CN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C18H23N3O3/c1-12(2)15-9-19-20(3)16(15)11-21-7-8-24-17-13(10-21)5-4-6-14(17)18(22)23/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,22,23)
InChIKeyWIEDBWREHHSCGJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.64
Rot. Bonds4

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

4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 154846012) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID154846012
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCC(C)c1cnn(C)c1CN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C18H23N3O3/c1-12(2)15-9-19-20(3)16(15)11-21-7-8-24-17-13(10-21)5-4-6-14(17)18(22)23/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,22,23)
InChIKeyWIEDBWREHHSCGJ-UHFFFAOYSA-N
XLogP2.64
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 154846012) is 4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is CC(C)c1cnn(C)c1CN1CCOc2c(cccc2C(=O)O)C1.
What is the InChIKey of 4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is WIEDBWREHHSCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12(2)15-9-19-20(3)16(15)11-21-7-8-24-17-13(10-21)5-4-6-14(17)18(22)23/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,22,23).
What are the key properties of 4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 154846012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).