N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide

C21H21FN4O2S — CID 91628926

IUPACN-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1F)c1cc(C2CCN(C(=O)Cc3ccsc3)CC2)[nH]n1
InChIInChI=1S/C21H21FN4O2S/c22-16-3-1-2-4-17(16)23-21(28)19-12-18(24-25-19)15-5-8-26(9-6-15)20(27)11-14-7-10-29-13-14/h1-4,7,10,12-13,15H,5-6,8-9,11H2,(H,23,28)(H,24,25)
InChIKeyOZWCNUJXNXYGHI-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.81
Rot. Bonds5

About N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide

N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide (PubChem CID 91628926) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
PubChem CID91628926
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1F)c1cc(C2CCN(C(=O)Cc3ccsc3)CC2)[nH]n1
InChIInChI=1S/C21H21FN4O2S/c22-16-3-1-2-4-17(16)23-21(28)19-12-18(24-25-19)15-5-8-26(9-6-15)20(27)11-14-7-10-29-13-14/h1-4,7,10,12-13,15H,5-6,8-9,11H2,(H,23,28)(H,24,25)
InChIKeyOZWCNUJXNXYGHI-UHFFFAOYSA-N
XLogP3.81
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide (CID 91628926) is N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide is O=C(Nc1ccccc1F)c1cc(C2CCN(C(=O)Cc3ccsc3)CC2)[nH]n1.
What is the InChIKey of N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is OZWCNUJXNXYGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-16-3-1-2-4-17(16)23-21(28)19-12-18(24-25-19)15-5-8-26(9-6-15)20(27)11-14-7-10-29-13-14/h1-4,7,10,12-13,15H,5-6,8-9,11H2,(H,23,28)(H,24,25).
What are the key properties of N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide?
N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91628926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).