4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C16H23N5O2S — CID 97469194

IUPAC4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCS(=O)(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1
InChIInChI=1S/C16H23N5O2S/c1-3-24(22,23)21-12-10-19(9-11-20-8-4-7-17-20)16-15(13-21)6-5-14(2)18-16/h4-8H,3,9-13H2,1-2H3
InChIKeyXLXXUTXNFCFYDT-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.26
Rot. Bonds5

About 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97469194) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97469194
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCS(=O)(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1
InChIInChI=1S/C16H23N5O2S/c1-3-24(22,23)21-12-10-19(9-11-20-8-4-7-17-20)16-15(13-21)6-5-14(2)18-16/h4-8H,3,9-13H2,1-2H3
InChIKeyXLXXUTXNFCFYDT-UHFFFAOYSA-N
XLogP1.26
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 10222314
CID 10222314
CID 57393582
CID 57393582
CID 118720618
CID 118720618
CID 57393583
CID 57393583
CID 57404041
CID 57404041
CID 58561087
CID 58561087
CID 58561299
CID 58561299
CID 58561349
CID 58561349
CID 58561361
CID 58561361
CID 58561369
CID 58561369
CID 117905367
CID 117905367
CID 646022
CID 646022

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97469194) is 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is CCS(=O)(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1.
What is the InChIKey of 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is XLXXUTXNFCFYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-3-24(22,23)21-12-10-19(9-11-20-8-4-7-17-20)16-15(13-21)6-5-14(2)18-16/h4-8H,3,9-13H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 349.46 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97469194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).