N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide

C16H25N3O3S — CID 110390775

IUPACN-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCCCCC2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O3S/c1-12-10-15(16(20)17-13-6-4-2-3-5-7-13)18-19(12)14-8-9-23(21,22)11-14/h10,13-14H,2-9,11H2,1H3,(H,17,20)
InChIKeyCBDTYHQVFOCPFU-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.00
Rot. Bonds3

About N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide

N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 110390775) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
PubChem CID110390775
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCCCCC2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O3S/c1-12-10-15(16(20)17-13-6-4-2-3-5-7-13)18-19(12)14-8-9-23(21,22)11-14/h10,13-14H,2-9,11H2,1H3,(H,17,20)
InChIKeyCBDTYHQVFOCPFU-UHFFFAOYSA-N
XLogP2.00
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110390778
N-cyclooctyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860170
N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860171
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
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
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110390732
N-cycloheptyl-6-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26918577
N-cycloheptyl-6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26918578
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 110390740
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
N-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461637

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide (CID 110390775) is N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC2CCCCCC2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is CBDTYHQVFOCPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-12-10-15(16(20)17-13-6-4-2-3-5-7-13)18-19(12)14-8-9-23(21,22)11-14/h10,13-14H,2-9,11H2,1H3,(H,17,20).
What are the key properties of N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide?
N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110390775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).