(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

C18H18N4O2 — CID 146044778

IUPAC(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCc1cc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)no1
InChIInChI=1S/C18H18N4O2/c1-12-11-16(21-24-12)18(23)22-9-7-14-15(8-10-22)19-20-17(14)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyOWHZJORUHRWFCS-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.61
Rot. Bonds2

About (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 146044778) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
PubChem CID146044778
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCc1cc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)no1
InChIInChI=1S/C18H18N4O2/c1-12-11-16(21-24-12)18(23)22-9-7-14-15(8-10-22)19-20-17(14)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyOWHZJORUHRWFCS-UHFFFAOYSA-N
XLogP2.61
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one
CID 155918475
(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154564074
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 146045833
(3,5-difluoro-2-pyridinyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044540
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146039006
(5-fluoro-2-methoxyphenyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042269
(2-methylimidazo[1,2-a]pyridin-8-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154569881
[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571861
3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 154564346
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 154569622

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (CID 146044778) is (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is Cc1cc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is OWHZJORUHRWFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12-11-16(21-24-12)18(23)22-9-7-14-15(8-10-22)19-20-17(14)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,19,20).
What are the key properties of (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 322.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 146044778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).