7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C19H18N4O3 — CID 46231532

IUPAC7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCOc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCCO4)c(N)n2)cc1
InChIInChI=1S/C19H18N4O3/c1-25-14-5-3-13(4-6-14)23-11-16(18(20)22-23)12-2-7-17-15(10-12)19(24)21-8-9-26-17/h2-7,10-11H,8-9H2,1H3,(H2,20,22)(H,21,24)
InChIKeyVMGQJHNQXDZODH-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.25
Rot. Bonds3

About 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 46231532) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID46231532
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCOc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCCO4)c(N)n2)cc1
InChIInChI=1S/C19H18N4O3/c1-25-14-5-3-13(4-6-14)23-11-16(18(20)22-23)12-2-7-17-15(10-12)19(24)21-8-9-26-17/h2-7,10-11H,8-9H2,1H3,(H2,20,22)(H,21,24)
InChIKeyVMGQJHNQXDZODH-UHFFFAOYSA-N
XLogP2.25
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-methylpyrazol-4-yl)-2-phenylmethoxy-N-pyridin-3-ylbenzamide
CID 69937003
N-[(4-methoxyphenyl)methyl]-2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetamide
CID 16362192
7-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 46231477
4-[2-carbamoyl-4-(1-methylpyrazol-4-yl)phenoxy]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 145970062
4-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)benzamide
CID 46231473
5-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)isoindolin-1-one
CID 46231476
8-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-one
CID 46231531
US10183940, Example 24
CID 121339501
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139467934
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 45167348
6-(4-methoxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806823
4-methyl-6-(2-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134807404

Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 46231532) is 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is COc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCCO4)c(N)n2)cc1.
What is the InChIKey of 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is VMGQJHNQXDZODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-25-14-5-3-13(4-6-14)23-11-16(18(20)22-23)12-2-7-17-15(10-12)19(24)21-8-9-26-17/h2-7,10-11H,8-9H2,1H3,(H2,20,22)(H,21,24).
What are the key properties of 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 350.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 46231532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).