N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide

C18H27N5O3S — CID 97263507

IUPACN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide
SMILESCCn1nc(C)c(CCC(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C18H27N5O3S/c1-5-22-14(4)16(13(3)21-22)6-7-18(24)19-17-10-12(2)20-23(17)15-8-9-27(25,26)11-15/h10,15H,5-9,11H2,1-4H3,(H,19,24)/t15-/m0/s1
InChIKeyCJMSCNLHARMWBE-HNNXBMFYSA-N
MW393.51 g/mol
LogP1.96
Rot. Bonds6

About N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide

N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide (PubChem CID 97263507) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide
PubChem CID97263507
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide
SMILESCCn1nc(C)c(CCC(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C18H27N5O3S/c1-5-22-14(4)16(13(3)21-22)6-7-18(24)19-17-10-12(2)20-23(17)15-8-9-27(25,26)11-15/h10,15H,5-9,11H2,1-4H3,(H,19,24)/t15-/m0/s1
InChIKeyCJMSCNLHARMWBE-HNNXBMFYSA-N
XLogP1.96
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide
CID 51955986
2-cyclopent-2-en-1-yl-N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]acetamide
CID 71929855
N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclohex-3-ene-1-carboxamide
CID 72000720
N-[3-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-methylbutanamide
CID 96196647
N-[3-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-methylpropanamide
CID 96508454
N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide
CID 129344787
2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide
CID 164643105
N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-methylpropanamide
CID 71874061
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 55560409
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-fluorophenyl)propanamide
CID 55561140
3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 55607818
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(3-fluorophenyl)propanamide
CID 60418846

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide (CID 97263507) is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide is CCn1nc(C)c(CCC(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide?
The InChIKey is CJMSCNLHARMWBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-5-22-14(4)16(13(3)21-22)6-7-18(24)19-17-10-12(2)20-23(17)15-8-9-27(25,26)11-15/h10,15H,5-9,11H2,1-4H3,(H,19,24)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide?
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide has a molecular weight of 393.51 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 97263507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).