N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide

C17H19N3O2S — CID 91630869

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C17H19N3O2S/c1-10-16(11(2)20(3)19-10)17(22)18-8-14(21)13-9-23-15-7-5-4-6-12(13)15/h4-7,9,14,21H,8H2,1-3H3,(H,18,22)
InChIKeyXRYHAXICJBYLHA-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.72
Rot. Bonds4

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

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 91630869) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID91630869
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C17H19N3O2S/c1-10-16(11(2)20(3)19-10)17(22)18-8-14(21)13-9-23-15-7-5-4-6-12(13)15/h4-7,9,14,21H,8H2,1-3H3,(H,18,22)
InChIKeyXRYHAXICJBYLHA-UHFFFAOYSA-N
XLogP2.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-(2-(3-(trifluoromethyl)benzyl)benzo[b]thiophen-7-yl)-1H-pyrazole-4-carboxamide
CID 69921479
N-(2-hydroxyethyl)-3-(hydroxymethyl)-5-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
CID 69921128
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide
CID 91630832
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-1-methyl-3,5-dimethyl-4-pyrazolecarboxamide
CID 99980249
(R)-1-(1-benzothiophen-3-yl)-2-(1-isopropyl-3,5-dimethyl-4-pyrazolylsulfonylamino)-1-ethanol
CID 100726359
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide
CID 95882643
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 97066374
5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide
CID 15983794
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24551740
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 30954937
N-[2-(3-fluorophenyl)-2-hydroxyethyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 56139148
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 92067416

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 91630869) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCC(O)c1csc2ccccc12.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is XRYHAXICJBYLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10-16(11(2)20(3)19-10)17(22)18-8-14(21)13-9-23-15-7-5-4-6-12(13)15/h4-7,9,14,21H,8H2,1-3H3,(H,18,22).
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 2.72, 4 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]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 91630869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).