[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone

C21H23N5O4 — CID 43817843

IUPAC[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1cc(C2CCCCCN2C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)on1
InChIInChI=1S/C21H23N5O4/c1-15-11-20(30-23-15)19-5-3-2-4-10-25(19)21(27)17-8-6-16(7-9-17)13-24-14-18(12-22-24)26(28)29/h6-9,11-12,14,19H,2-5,10,13H2,1H3
InChIKeyZSJMYMAVXDWPDY-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.89
Rot. Bonds5

About [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone

[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 43817843) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
PubChem CID43817843
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1cc(C2CCCCCN2C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)on1
InChIInChI=1S/C21H23N5O4/c1-15-11-20(30-23-15)19-5-3-2-4-10-25(19)21(27)17-8-6-16(7-9-17)13-24-14-18(12-22-24)26(28)29/h6-9,11-12,14,19H,2-5,10,13H2,1H3
InChIKeyZSJMYMAVXDWPDY-UHFFFAOYSA-N
XLogP3.89
TPSA107.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-pyridin-4-ylmethanone
CID 110225793
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methanone
CID 56920108
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53017114
(6-bromo-3-pyridinyl)-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 66465090
[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 102557731
(2-fluorophenyl)-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methanone
CID 92554001
(4-chloro-1-methylpyrazol-3-yl)-[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methanone
CID 110214496
N-methyl-5-[4-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 126442870
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
N,N-dicyclohexyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19575313
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 72855901
(3-amino-4-bromophenyl)-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 61109953

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone (CID 43817843) is [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone is Cc1cc(C2CCCCCN2C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)on1.
What is the InChIKey of [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is ZSJMYMAVXDWPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-15-11-20(30-23-15)19-5-3-2-4-10-25(19)21(27)17-8-6-16(7-9-17)13-24-14-18(12-22-24)26(28)29/h6-9,11-12,14,19H,2-5,10,13H2,1H3.
What are the key properties of [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 409.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 43817843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).