6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

C18H29N5O4S — CID 156612345

IUPAC6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1nccc1C(=O)N1CCCN(S(C)(=O)=O)C2CCCC2C(=O)NCC1
InChIInChI=1S/C18H29N5O4S/c1-3-22-16(8-9-20-22)18(25)21-11-5-12-23(28(2,26)27)15-7-4-6-14(15)17(24)19-10-13-21/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,19,24)
InChIKeyCTQFAMFVQBJYMQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP0.30
Rot. Bonds3

About 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156612345) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156612345
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC Name6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1nccc1C(=O)N1CCCN(S(C)(=O)=O)C2CCCC2C(=O)NCC1
InChIInChI=1S/C18H29N5O4S/c1-3-22-16(8-9-20-22)18(25)21-11-5-12-23(28(2,26)27)15-7-4-6-14(15)17(24)19-10-13-21/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,19,24)
InChIKeyCTQFAMFVQBJYMQ-UHFFFAOYSA-N
XLogP0.30
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

(1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199288
6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612302
2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612303
4-(1H-indazole-3-carbonyl)-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612298
1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612111
4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612276
5-[1-(2-ethylpyrazole-3-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201708
(1S,11R)-2-benzoyl-6-(2-ethylbutanoyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 146048595
3-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002521
[(3R)-3-(diethylamino)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 99961743
ethyl 1-(2-ethylpyrazole-3-carbonyl)piperidine-4-carboxylate
CID 35763507
azepan-1-yl-(2-propylpyrazol-3-yl)methanone
CID 35522312

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (CID 156612345) is 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is CCn1nccc1C(=O)N1CCCN(S(C)(=O)=O)C2CCCC2C(=O)NCC1.
What is the InChIKey of 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is CTQFAMFVQBJYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-3-22-16(8-9-20-22)18(25)21-11-5-12-23(28(2,26)27)15-7-4-6-14(15)17(24)19-10-13-21/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,19,24).
What are the key properties of 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 411.53 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156612345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).