N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C18H17FN4O3S — CID 37249311

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1cnn(-c2ccccc2F)c1-n1cccc1
InChIInChI=1S/C18H17FN4O3S/c19-15-5-1-2-6-16(15)23-18(22-8-3-4-9-22)14(11-20-23)17(24)21-13-7-10-27(25,26)12-13/h1-6,8-9,11,13H,7,10,12H2,(H,21,24)/t13-/m1/s1
InChIKeyUCXJPLDLKZXCKG-CYBMUJFWSA-N
MW388.42 g/mol
LogP1.72
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 37249311) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID37249311
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1cnn(-c2ccccc2F)c1-n1cccc1
InChIInChI=1S/C18H17FN4O3S/c19-15-5-1-2-6-16(15)23-18(22-8-3-4-9-22)14(11-20-23)17(24)21-13-7-10-27(25,26)12-13/h1-6,8-9,11,13H,7,10,12H2,(H,21,24)/t13-/m1/s1
InChIKeyUCXJPLDLKZXCKG-CYBMUJFWSA-N
XLogP1.72
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 37249311) is N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is O=C(N[C@@H]1CCS(=O)(=O)C1)c1cnn(-c2ccccc2F)c1-n1cccc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is UCXJPLDLKZXCKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-15-5-1-2-6-16(15)23-18(22-8-3-4-9-22)14(11-20-23)17(24)21-13-7-10-27(25,26)12-13/h1-6,8-9,11,13H,7,10,12H2,(H,21,24)/t13-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 37249311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).