1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide

C16H18FN3O3S — CID 138115366

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18FN3O3S/c1-11-15(9-19-20(11)14-6-7-24(22,23)10-14)16(21)18-8-12-2-4-13(17)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyCCMSFWYJLMKKKU-AWEZNQCLSA-N
MW351.40 g/mol
LogP1.62
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide (PubChem CID 138115366) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
PubChem CID138115366
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18FN3O3S/c1-11-15(9-19-20(11)14-6-7-24(22,23)10-14)16(21)18-8-12-2-4-13(17)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyCCMSFWYJLMKKKU-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide (CID 138115366) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCc2ccc(F)cc2)cnn1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is CCMSFWYJLMKKKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-11-15(9-19-20(11)14-6-7-24(22,23)10-14)16(21)18-8-12-2-4-13(17)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-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-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 138115366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).