N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

C21H18FN3O2S — CID 121179483

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C21H18FN3O2S/c1-25-18(10-17(24-25)13-6-8-14(22)9-7-13)21(27)23-11-19(26)16-12-28-20-5-3-2-4-15(16)20/h2-10,12,19,26H,11H2,1H3,(H,23,27)
InChIKeyWNBPVCRIFZJFRC-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.90
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 121179483) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID121179483
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C21H18FN3O2S/c1-25-18(10-17(24-25)13-6-8-14(22)9-7-13)21(27)23-11-19(26)16-12-28-20-5-3-2-4-15(16)20/h2-10,12,19,26H,11H2,1H3,(H,23,27)
InChIKeyWNBPVCRIFZJFRC-UHFFFAOYSA-N
XLogP3.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (CID 121179483) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1csc2ccccc12.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is WNBPVCRIFZJFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-25-18(10-17(24-25)13-6-8-14(22)9-7-13)21(27)23-11-19(26)16-12-28-20-5-3-2-4-15(16)20/h2-10,12,19,26H,11H2,1H3,(H,23,27).
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 121179483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).