ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate

C23H24FN3O3S — CID 46097684

IUPACethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(C(=O)c3sccc3C)CC2)n1
InChIInChI=1S/C23H24FN3O3S/c1-3-30-23(29)19-14-20(16-4-6-17(24)7-5-16)27(25-19)18-8-11-26(12-9-18)22(28)21-15(2)10-13-31-21/h4-7,10,13-14,18H,3,8-9,11-12H2,1-2H3
InChIKeyNPIOQNFOTHNCFE-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.71
Rot. Bonds5

About ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate

ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate (PubChem CID 46097684) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
PubChem CID46097684
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Nameethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(C(=O)c3sccc3C)CC2)n1
InChIInChI=1S/C23H24FN3O3S/c1-3-30-23(29)19-14-20(16-4-6-17(24)7-5-16)27(25-19)18-8-11-26(12-9-18)22(28)21-15(2)10-13-31-21/h4-7,10,13-14,18H,3,8-9,11-12H2,1-2H3
InChIKeyNPIOQNFOTHNCFE-UHFFFAOYSA-N
XLogP4.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate (CID 46097684) is ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(C(=O)c3sccc3C)CC2)n1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
The InChIKey is NPIOQNFOTHNCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-3-30-23(29)19-14-20(16-4-6-17(24)7-5-16)27(25-19)18-8-11-26(12-9-18)22(28)21-15(2)10-13-31-21/h4-7,10,13-14,18H,3,8-9,11-12H2,1-2H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 46097684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).