2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one

C19H20N2O3S — CID 52897762

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1Cc1cccc2ccccc12
InChIInChI=1S/C19H20N2O3S/c1-13-18(11-15-7-4-6-14-5-2-3-8-17(14)15)19(22)21(20-13)16-9-10-25(23,24)12-16/h2-8,16,20H,9-12H2,1H3/t16-/m1/s1
InChIKeySHAVRCJPONJBFX-MRXNPFEDSA-N
MW356.45 g/mol
LogP2.59
Rot. Bonds3

About 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one

2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one (PubChem CID 52897762) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
PubChem CID52897762
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1Cc1cccc2ccccc12
InChIInChI=1S/C19H20N2O3S/c1-13-18(11-15-7-4-6-14-5-2-3-8-17(14)15)19(22)21(20-13)16-9-10-25(23,24)12-16/h2-8,16,20H,9-12H2,1H3/t16-/m1/s1
InChIKeySHAVRCJPONJBFX-MRXNPFEDSA-N
XLogP2.59
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-ol
CID 52995944
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-4-(2-phenylethyl)-1H-pyrazol-5-ol
CID 52995975
N-[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 8939395
N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 8939401
N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 9083085
N-[2-[2-[(3R)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 9083089
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
N-[(3S)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710323
N-(1,1-dioxothiolan-3-yl)-2-naphthalen-1-ylacetamide
CID 45797807
2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
CID 52897763
4-benzyl-2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 52898839
4-benzyl-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 52898840

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one (CID 52897762) is 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one is Cc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1Cc1cccc2ccccc12.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one?
The InChIKey is SHAVRCJPONJBFX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-18(11-15-7-4-6-14-5-2-3-8-17(14)15)19(22)21(20-13)16-9-10-25(23,24)12-16/h2-8,16,20H,9-12H2,1H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one?
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one has a molecular weight of 356.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 52897762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).