2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide

C16H19N3O2S — CID 97428080

IUPAC2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide
SMILESCCSc1ccccc1C(=O)Nc1cnn([C@H]2CCOC2)c1
InChIInChI=1S/C16H19N3O2S/c1-2-22-15-6-4-3-5-14(15)16(20)18-12-9-17-19(10-12)13-7-8-21-11-13/h3-6,9-10,13H,2,7-8,11H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyAZAJUAQPRMJVHK-ZDUSSCGKSA-N
MW317.41 g/mol
LogP3.21
Rot. Bonds5

About 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide

2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide (PubChem CID 97428080) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide
PubChem CID97428080
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide
SMILESCCSc1ccccc1C(=O)Nc1cnn([C@H]2CCOC2)c1
InChIInChI=1S/C16H19N3O2S/c1-2-22-15-6-4-3-5-14(15)16(20)18-12-9-17-19(10-12)13-7-8-21-11-13/h3-6,9-10,13H,2,7-8,11H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyAZAJUAQPRMJVHK-ZDUSSCGKSA-N
XLogP3.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide (CID 97428080) is 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide is CCSc1ccccc1C(=O)Nc1cnn([C@H]2CCOC2)c1.
What is the InChIKey of 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide?
The InChIKey is AZAJUAQPRMJVHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-22-15-6-4-3-5-14(15)16(20)18-12-9-17-19(10-12)13-7-8-21-11-13/h3-6,9-10,13H,2,7-8,11H2,1H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide?
2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide has a molecular weight of 317.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 97428080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).