1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide

C16H18FN3O3S — CID 110390740

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2F)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18FN3O3S/c1-11-8-15(19-20(11)13-6-7-24(22,23)10-13)16(21)18-9-12-4-2-3-5-14(12)17/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyHWZBTYAVHNRHQN-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.62
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide (PubChem CID 110390740) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
PubChem CID110390740
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2F)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18FN3O3S/c1-11-8-15(19-20(11)13-6-7-24(22,23)10-13)16(21)18-9-12-4-2-3-5-14(12)17/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyHWZBTYAVHNRHQN-UHFFFAOYSA-N
XLogP1.62
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390869
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110390778
N-[(2-fluorophenyl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 110685754
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[(2-methoxyphenyl)methyl]pyrazole-3-carboxamide
CID 110295501
N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390775
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997385
1-cyclopropyl-N-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 9456045
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(2-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 109119315
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110390732
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 42476036
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662403
4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047168

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide (CID 110390740) is 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NCc2ccccc2F)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is HWZBTYAVHNRHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-11-8-15(19-20(11)13-6-7-24(22,23)10-13)16(21)18-9-12-4-2-3-5-14(12)17/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 1.62, 4 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)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110390740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).