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

C18H18FN3O2S — CID 95986099

IUPAC3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccsc1[C@@H](O)CNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C18H18FN3O2S/c1-11-7-8-25-17(11)16(23)10-20-18(24)15-9-14(21-22(15)2)12-3-5-13(19)6-4-12/h3-9,16,23H,10H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyPAEMSYIRICDTDK-INIZCTEOSA-N
MW359.43 g/mol
LogP3.06
Rot. Bonds5

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

3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 95986099) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID95986099
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccsc1[C@@H](O)CNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C18H18FN3O2S/c1-11-7-8-25-17(11)16(23)10-20-18(24)15-9-14(21-22(15)2)12-3-5-13(19)6-4-12/h3-9,16,23H,10H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyPAEMSYIRICDTDK-INIZCTEOSA-N
XLogP3.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide (CID 95986099) is 3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide is Cc1ccsc1[C@@H](O)CNC(=O)c1cc(-c2ccc(F)cc2)nn1C.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is PAEMSYIRICDTDK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-11-7-8-25-17(11)16(23)10-20-18(24)15-9-14(21-22(15)2)12-3-5-13(19)6-4-12/h3-9,16,23H,10H2,1-2H3,(H,20,24)/t16-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 95986099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).