N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide

C15H15N3O2S — CID 97066374

IUPACN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NC[C@H](O)c1cc2ccccc2s1
InChIInChI=1S/C15H15N3O2S/c1-9-11(7-17-18-9)15(20)16-8-12(19)14-6-10-4-2-3-5-13(10)21-14/h2-7,12,19H,8H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1
InChIKeyFFMKJHQAXZJCRK-LBPRGKRZSA-N
MW301.37 g/mol
LogP2.40
Rot. Bonds4

About N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 97066374) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID97066374
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NC[C@H](O)c1cc2ccccc2s1
InChIInChI=1S/C15H15N3O2S/c1-9-11(7-17-18-9)15(20)16-8-12(19)14-6-10-4-2-3-5-13(10)21-14/h2-7,12,19H,8H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1
InChIKeyFFMKJHQAXZJCRK-LBPRGKRZSA-N
XLogP2.40
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
CID 91630869
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-1-methyl-3,5-dimethyl-4-pyrazolecarboxamide
CID 99980249
N-[(2R)-2-ethoxy-2-phenylethyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
CID 164633474
5-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)-1H-pyrazole-4-carboxamide
CID 111441671
5-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-1H-pyrazole-4-carboxamide
CID 111442270
5-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1H-pyrazole-4-carboxamide
CID 111452211
5-(2-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-1H-pyrazole-4-carboxamide
CID 112113697
5-(2-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1H-pyrazole-4-carboxamide
CID 112113729
5-(2-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)-1H-pyrazole-4-carboxamide
CID 112126299
5-(2,6-difluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)-1H-pyrazole-4-carboxamide
CID 112334226
1-(1-benzothiophen-2-yl)-2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]ethanol
CID 166305539
N-(1-hydroxy-2-methylpropan-2-yl)-3-(5-methylbenzo[b]thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 73776747

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide (CID 97066374) is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)NC[C@H](O)c1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is FFMKJHQAXZJCRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-11(7-17-18-9)15(20)16-8-12(19)14-6-10-4-2-3-5-13(10)21-14/h2-7,12,19H,8H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 97066374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).