3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide

C21H18FN3O2S2 — CID 126854834

IUPAC3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1
InChIInChI=1S/C21H18FN3O2S2/c1-25-16(11-15(24-25)13-4-6-14(22)7-5-13)21(27)23-12-17(26)18-8-9-20(29-18)19-3-2-10-28-19/h2-11,17,26H,12H2,1H3,(H,23,27)
InChIKeyCOZXLISXKSTNNC-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.48
Rot. Bonds6

About 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 126854834) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID126854834
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC Name3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1
InChIInChI=1S/C21H18FN3O2S2/c1-25-16(11-15(24-25)13-4-6-14(22)7-5-13)21(27)23-12-17(26)18-8-9-20(29-18)19-3-2-10-28-19/h2-11,17,26H,12H2,1H3,(H,23,27)
InChIKeyCOZXLISXKSTNNC-UHFFFAOYSA-N
XLogP4.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide (CID 126854834) is 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is COZXLISXKSTNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c1-25-16(11-15(24-25)13-4-6-14(22)7-5-13)21(27)23-12-17(26)18-8-9-20(29-18)19-3-2-10-28-19/h2-11,17,26H,12H2,1H3,(H,23,27).
What are the key properties of 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 126854834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).