ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C17H22N4O6S — CID 177198914

IUPACethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(S(=O)(=O)C1C([N+](=O)[O-])=CC=CC1C)C2
InChIInChI=1S/C17H22N4O6S/c1-3-27-17(22)14-10-13-11-19(8-5-9-20(13)18-14)28(25,26)16-12(2)6-4-7-15(16)21(23)24/h4,6-7,10,12,16H,3,5,8-9,11H2,1-2H3
InChIKeyAFQAEQUIYOSYFA-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.33
Rot. Bonds5

About ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 177198914) has the molecular formula C17H22N4O6S and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID177198914
Molecular FormulaC17H22N4O6S
Molecular Weight410.45 g/mol
Exact Mass410.13
IUPAC Nameethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(S(=O)(=O)C1C([N+](=O)[O-])=CC=CC1C)C2
InChIInChI=1S/C17H22N4O6S/c1-3-27-17(22)14-10-13-11-19(8-5-9-20(13)18-14)28(25,26)16-12(2)6-4-7-15(16)21(23)24/h4,6-7,10,12,16H,3,5,8-9,11H2,1-2H3
InChIKeyAFQAEQUIYOSYFA-UHFFFAOYSA-N
XLogP1.33
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
ethyl 5-cyclobutyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 176717659
ethyl prop-2-ynoate;ethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 158291247
ethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135741928
ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 58465597
methyl 5-(4-ethylpiperazin-1-yl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50985191
methyl 5-(4-sulfamoylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50972403
ethyl 5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 58465837
ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride
CID 118798514
methyl 5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50977050
5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 131696389
ethyl 5-(4-acetylthiophene-2-carbonyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 166252580

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 177198914) is ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is CCOC(=O)c1cc2n(n1)CCCN(S(=O)(=O)C1C([N+](=O)[O-])=CC=CC1C)C2.
What is the InChIKey of ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is AFQAEQUIYOSYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S/c1-3-27-17(22)14-10-13-11-19(8-5-9-20(13)18-14)28(25,26)16-12(2)6-4-7-15(16)21(23)24/h4,6-7,10,12,16H,3,5,8-9,11H2,1-2H3.
What are the key properties of ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-methyl-2-nitrocyclohexa-2,4-dien-1-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 177198914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).