1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

C22H17FN8OS — CID 55609132

IUPAC1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C22H17FN8OS/c1-33-22-26-27-28-31(22)18-6-4-5-16(13-18)25-20(32)19-14-24-30(17-9-7-15(23)8-10-17)21(19)29-11-2-3-12-29/h2-14H,1H3,(H,25,32)
InChIKeyIMIZKVNTSVBIPR-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.75
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 55609132) has the molecular formula C22H17FN8OS and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID55609132
Molecular FormulaC22H17FN8OS
Molecular Weight460.50 g/mol
Exact Mass460.12
IUPAC Name1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C22H17FN8OS/c1-33-22-26-27-28-31(22)18-6-4-5-16(13-18)25-20(32)19-14-24-30(17-9-7-15(23)8-10-17)21(19)29-11-2-3-12-29/h2-14H,1H3,(H,25,32)
InChIKeyIMIZKVNTSVBIPR-UHFFFAOYSA-N
XLogP3.75
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 55609132) is 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is CSc1nnnn1-c1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is IMIZKVNTSVBIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8OS/c1-33-22-26-27-28-31(22)18-6-4-5-16(13-18)25-20(32)19-14-24-30(17-9-7-15(23)8-10-17)21(19)29-11-2-3-12-29/h2-14H,1H3,(H,25,32).
What are the key properties of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55609132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).