N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C19H21N5O3S — CID 53370669

IUPACN-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c1-n1cccc1
InChIInChI=1S/C19H21N5O3S/c1-22-19(23-10-2-3-11-23)17(14-20-22)18(25)21-15-6-8-16(9-7-15)24-12-4-5-13-28(24,26)27/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,21,25)
InChIKeyPUPKJYPFOQZZDJ-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.39
Rot. Bonds4

About N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 53370669) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID53370669
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c1-n1cccc1
InChIInChI=1S/C19H21N5O3S/c1-22-19(23-10-2-3-11-23)17(14-20-22)18(25)21-15-6-8-16(9-7-15)24-12-4-5-13-28(24,26)27/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,21,25)
InChIKeyPUPKJYPFOQZZDJ-UHFFFAOYSA-N
XLogP2.39
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51053385
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-pyrazol-1-ylbenzamide
CID 47037218
2-(dimethylamino)-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]pyridine-3-carboxamide
CID 110303537
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3,5-dimethylbenzamide
CID 7424221
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 46427415
N-(4-bromo-3-methylphenyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38005588
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4-pyrazol-1-ylphenyl)benzamide
CID 78866605
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899
methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
CID 34163624
N-(3-methoxyphenyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 2809038
2-chloro-N-(4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685757
1-methyl-N-(1-methylpyrazol-3-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38105120

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 53370669) is N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is Cn1ncc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c1-n1cccc1.
What is the InChIKey of N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is PUPKJYPFOQZZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-22-19(23-10-2-3-11-23)17(14-20-22)18(25)21-15-6-8-16(9-7-15)24-12-4-5-13-28(24,26)27/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,21,25).
What are the key properties of N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 53370669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).