1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one

C14H20N4O4S — CID 95589823

IUPAC1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one
SMILESCc1c(C(=O)N2CCNC(=O)CC2)cnn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N4O4S/c1-10-12(14(20)17-5-2-13(19)15-4-6-17)8-16-18(10)11-3-7-23(21,22)9-11/h8,11H,2-7,9H2,1H3,(H,15,19)/t11-/m1/s1
InChIKeyJYEPFFBTICKRHE-LLVKDONJSA-N
MW340.41 g/mol
LogP-0.49
Rot. Bonds2

About 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one

1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one (PubChem CID 95589823) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one
PubChem CID95589823
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one
SMILESCc1c(C(=O)N2CCNC(=O)CC2)cnn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N4O4S/c1-10-12(14(20)17-5-2-13(19)15-4-6-17)8-16-18(10)11-3-7-23(21,22)9-11/h8,11H,2-7,9H2,1H3,(H,15,19)/t11-/m1/s1
InChIKeyJYEPFFBTICKRHE-LLVKDONJSA-N
XLogP-0.49
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
(3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 95577778
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
CID 97314724
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383673
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383613
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383720
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383674

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one (CID 95589823) is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one is Cc1c(C(=O)N2CCNC(=O)CC2)cnn1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one?
The InChIKey is JYEPFFBTICKRHE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-10-12(14(20)17-5-2-13(19)15-4-6-17)8-16-18(10)11-3-7-23(21,22)9-11/h8,11H,2-7,9H2,1H3,(H,15,19)/t11-/m1/s1.
What are the key properties of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one?
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one has a molecular weight of 340.41 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95589823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).