N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide

C15H25N3O3S — CID 126807133

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
SMILESCCC(CC)n1ncc(C(=O)NCC2CCCS2(=O)=O)c1C
InChIInChI=1S/C15H25N3O3S/c1-4-12(5-2)18-11(3)14(10-17-18)15(19)16-9-13-7-6-8-22(13,20)21/h10,12-13H,4-9H2,1-3H3,(H,16,19)
InChIKeyRSXJQUZMOCOFFG-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.86
Rot. Bonds6

About N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide

N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide (PubChem CID 126807133) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
PubChem CID126807133
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
SMILESCCC(CC)n1ncc(C(=O)NCC2CCCS2(=O)=O)c1C
InChIInChI=1S/C15H25N3O3S/c1-4-12(5-2)18-11(3)14(10-17-18)15(19)16-9-13-7-6-8-22(13,20)21/h10,12-13H,4-9H2,1-3H3,(H,16,19)
InChIKeyRSXJQUZMOCOFFG-UHFFFAOYSA-N
XLogP1.86
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165
2-methyl-3-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525842
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
1-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120515128
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide
CID 105070801
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
CID 81038448
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81040634
3-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]butanoic acid
CID 120522803
3-methyl-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]butanoic acid
CID 120537175
1-(5-methyl-1-pentan-3-ylpyrazol-4-yl)ethanone
CID 61271115
4-methyl-N'-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)piperazine-1-carbohydrazide
CID 122141267
2-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120523692

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide (CID 126807133) is N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide is CCC(CC)n1ncc(C(=O)NCC2CCCS2(=O)=O)c1C.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide?
The InChIKey is RSXJQUZMOCOFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-4-12(5-2)18-11(3)14(10-17-18)15(19)16-9-13-7-6-8-22(13,20)21/h10,12-13H,4-9H2,1-3H3,(H,16,19).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide has a molecular weight of 327.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide is sourced from PubChem (CID 126807133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).