1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide

C14H23N3O3S — CID 110390778

IUPAC1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
SMILESCCCCCNC(=O)c1cc(C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H23N3O3S/c1-3-4-5-7-15-14(18)13-9-11(2)17(16-13)12-6-8-21(19,20)10-12/h9,12H,3-8,10H2,1-2H3,(H,15,18)
InChIKeyLYJLLSOFBQYGCK-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.47
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide (PubChem CID 110390778) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
PubChem CID110390778
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
SMILESCCCCCNC(=O)c1cc(C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H23N3O3S/c1-3-4-5-7-15-14(18)13-9-11(2)17(16-13)12-6-8-21(19,20)10-12/h9,12H,3-8,10H2,1-2H3,(H,15,18)
InChIKeyLYJLLSOFBQYGCK-UHFFFAOYSA-N
XLogP1.47
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390775
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 110390740
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390869
5-cyclopropyl-N-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008630
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110390732
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383613
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 51662571
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 28916651
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 110310800
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide (CID 110390778) is 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide is CCCCCNC(=O)c1cc(C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide?
The InChIKey is LYJLLSOFBQYGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-4-5-7-15-14(18)13-9-11(2)17(16-13)12-6-8-21(19,20)10-12/h9,12H,3-8,10H2,1-2H3,(H,15,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide has a molecular weight of 313.42 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide is sourced from PubChem (CID 110390778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).