4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one

C17H23N3O5S — CID 58308327

IUPAC4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2c[nH]n(C)c2=O)c1OC
InChIInChI=1S/C17H23N3O5S/c1-6-26(23,7-2)19-14-13(24-4)9-8-11(16(14)25-5)15(21)12-10-18-20(3)17(12)22/h8-10,18H,6-7H2,1-5H3
InChIKeyGGWATZCFKWIGGD-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.10
Rot. Bonds7

About 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one

4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308327) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308327
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2c[nH]n(C)c2=O)c1OC
InChIInChI=1S/C17H23N3O5S/c1-6-26(23,7-2)19-14-13(24-4)9-8-11(16(14)25-5)15(21)12-10-18-20(3)17(12)22/h8-10,18H,6-7H2,1-5H3
InChIKeyGGWATZCFKWIGGD-UHFFFAOYSA-N
XLogP2.10
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one with MolForge

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Related Compounds

4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308352
4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308376
4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium
CID 159004742
4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 21183194
1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea
CID 69063738
4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 57424944
4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one
CID 23363318
4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one
CID 66884194
(3-bromo-2,4-dimethoxyphenyl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 103524383
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382
[3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate
CID 175250577

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308327) is 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one is CCS(=O)(CC)=Nc1c(OC)ccc(C(=O)c2c[nH]n(C)c2=O)c1OC.
What is the InChIKey of 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is GGWATZCFKWIGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-6-26(23,7-2)19-14-13(24-4)9-8-11(16(14)25-5)15(21)12-10-18-20(3)17(12)22/h8-10,18H,6-7H2,1-5H3.
What are the key properties of 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 381.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).