[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C21H27N3O3 — CID 9074725

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCCCCCC1
InChIInChI=1S/C21H27N3O3/c1-16-20(17(2)24(22-16)18-11-7-6-8-12-18)21(26)27-15-19(25)23-13-9-4-3-5-10-14-23/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3
InChIKeyMZQJRTDCYIODOG-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.44
Rot. Bonds4

About [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 9074725) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID9074725
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCCCCCC1
InChIInChI=1S/C21H27N3O3/c1-16-20(17(2)24(22-16)18-11-7-6-8-12-18)21(26)27-15-19(25)23-13-9-4-3-5-10-14-23/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3
InChIKeyMZQJRTDCYIODOG-UHFFFAOYSA-N
XLogP3.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326454
[2-(azepan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628662
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557219
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913722
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
[2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637295
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 18074468
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 9074725) is [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCCCCCC1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is MZQJRTDCYIODOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-20(17(2)24(22-16)18-11-7-6-8-12-18)21(26)27-15-19(25)23-13-9-4-3-5-10-14-23/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 9074725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).