ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate

C18H29N3O3 — CID 46947984

IUPACethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1
InChIInChI=1S/C18H29N3O3/c1-6-24-17(23)13-8-7-10-21(11-9-13)16(22)14-12-15(18(2,3)4)19-20(14)5/h12-13H,6-11H2,1-5H3
InChIKeyFXHDDNRWNLAVMV-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.52
Rot. Bonds3

About ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate

ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate (PubChem CID 46947984) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate
PubChem CID46947984
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nameethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1
InChIInChI=1S/C18H29N3O3/c1-6-24-17(23)13-8-7-10-21(11-9-13)16(22)14-12-15(18(2,3)4)19-20(14)5/h12-13H,6-11H2,1-5H3
InChIKeyFXHDDNRWNLAVMV-UHFFFAOYSA-N
XLogP2.52
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate
CID 3812009
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354004
ethyl 1-[3-(2-fluorophenyl)-1-methylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 4015862
ethyl 1-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)piperidine-4-carboxylate
CID 42762142
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate
CID 3802965
[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 78899968
ethyl 1-[5-(cyclohexanecarbonylamino)-1-methylpyrazole-3-carbonyl]piperidine-4-carboxylate
CID 51999805
ethyl (3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 81338249
ethyl 1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 43664914
ethyl 1-(3-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103511701
ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 22518965

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate?
The IUPAC name of ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate (CID 46947984) is ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate?
The canonical SMILES for ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1.
What is the InChIKey of ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate?
The InChIKey is FXHDDNRWNLAVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-6-24-17(23)13-8-7-10-21(11-9-13)16(22)14-12-15(18(2,3)4)19-20(14)5/h12-13H,6-11H2,1-5H3.
What are the key properties of ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate?
ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate is sourced from PubChem (CID 46947984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).