(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide

C16H19N3O3S — CID 8962417

IUPAC(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S/c1-18(16(20)14-7-8-23(21,22)12-14)10-13-9-17-19(11-13)15-5-3-2-4-6-15/h2-6,9,11,14H,7-8,10,12H2,1H3/t14-/m1/s1
InChIKeyZTDPGLCYEWRQON-CQSZACIVSA-N
MW333.41 g/mol
LogP1.27
Rot. Bonds4

About (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide

(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide (PubChem CID 8962417) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide
PubChem CID8962417
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S/c1-18(16(20)14-7-8-23(21,22)12-14)10-13-9-17-19(11-13)15-5-3-2-4-6-15/h2-6,9,11,14H,7-8,10,12H2,1H3/t14-/m1/s1
InChIKeyZTDPGLCYEWRQON-CQSZACIVSA-N
XLogP1.27
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 30039620
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152365
(3R)-3-N-methyl-1-N-phenyl-3-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-1,3-dicarboxamide
CID 8962325
(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 39996038
N,3-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide
CID 167961055
methyl (2S)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97206029
(3R)-1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 42565397
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 134012637
(1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide
CID 139020507
N-methyl-3-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazolidine-4-carboxamide
CID 52990156
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-3-carboxamide
CID 119694754

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide (CID 8962417) is (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide?
The InChIKey is ZTDPGLCYEWRQON-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-18(16(20)14-7-8-23(21,22)12-14)10-13-9-17-19(11-13)15-5-3-2-4-6-15/h2-6,9,11,14H,7-8,10,12H2,1H3/t14-/m1/s1.
What are the key properties of (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide?
(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide is sourced from PubChem (CID 8962417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).