1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C21H29N5O4S — CID 110201770

IUPAC1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCCn1nccc1C(=O)N1CCCN(S(C)(=O)=O)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C21H29N5O4S/c1-3-25-18(10-11-23-25)21(28)24-13-7-14-26(31(2,29)30)19(16-20(27)22-12-15-24)17-8-5-4-6-9-17/h4-6,8-11,19H,3,7,12-16H2,1-2H3,(H,22,27)
InChIKeyPOZPLXROCPFPDY-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.26
Rot. Bonds4

About 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201770) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201770
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCCn1nccc1C(=O)N1CCCN(S(C)(=O)=O)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C21H29N5O4S/c1-3-25-18(10-11-23-25)21(28)24-13-7-14-26(31(2,29)30)19(16-20(27)22-12-15-24)17-8-5-4-6-9-17/h4-6,8-11,19H,3,7,12-16H2,1-2H3,(H,22,27)
InChIKeyPOZPLXROCPFPDY-UHFFFAOYSA-N
XLogP1.26
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
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N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
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2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
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3-tert-butyl-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
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N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
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N-(1-(2-((N-Methylsulfonyl)amino)ethyl)piperidin-4-yl)-1-isopropylindazole-3-carboxamide Maleate
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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201770) is 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is CCn1nccc1C(=O)N1CCCN(S(C)(=O)=O)C(c2ccccc2)CC(=O)NCC1.
What is the InChIKey of 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is POZPLXROCPFPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-3-25-18(10-11-23-25)21(28)24-13-7-14-26(31(2,29)30)19(16-20(27)22-12-15-24)17-8-5-4-6-9-17/h4-6,8-11,19H,3,7,12-16H2,1-2H3,(H,22,27).
What are the key properties of 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 447.56 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrazole-3-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).