[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

C22H27N3O4 — CID 18100995

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C22H27N3O4/c1-15-19(16(2)25(23-15)18-11-7-6-8-12-18)20(26)22(28)29-17(3)21(27)24-13-9-4-5-10-14-24/h6-8,11-12,17H,4-5,9-10,13-14H2,1-3H3
InChIKeyYUXMPOLZWVPUMR-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.01
Rot. Bonds5

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (PubChem CID 18100995) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
PubChem CID18100995
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C22H27N3O4/c1-15-19(16(2)25(23-15)18-11-7-6-8-12-18)20(26)22(28)29-17(3)21(27)24-13-9-4-5-10-14-24/h6-8,11-12,17H,4-5,9-10,13-14H2,1-3H3
InChIKeyYUXMPOLZWVPUMR-UHFFFAOYSA-N
XLogP3.01
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796371
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 51922677
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557171
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184728
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 46623746
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557147
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide
CID 49401979
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825302
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24550661
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881667

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (CID 18100995) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OC(C)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The InChIKey is YUXMPOLZWVPUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-19(16(2)25(23-15)18-11-7-6-8-12-18)20(26)22(28)29-17(3)21(27)24-13-9-4-5-10-14-24/h6-8,11-12,17H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate has a molecular weight of 397.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 18100995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).