3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide

C16H23N3O2S — CID 111452270

IUPAC3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C16H23N3O2S/c1-15(2,3)13-8-12(19(5)18-13)14(20)17-10-16(4,21)11-6-7-22-9-11/h6-9,21H,10H2,1-5H3,(H,17,20)
InChIKeyYWJMGVVCJWXGOG-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.42
Rot. Bonds4

About 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide (PubChem CID 111452270) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide
PubChem CID111452270
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C16H23N3O2S/c1-15(2,3)13-8-12(19(5)18-13)14(20)17-10-16(4,21)11-6-7-22-9-11/h6-9,21H,10H2,1-5H3,(H,17,20)
InChIKeyYWJMGVVCJWXGOG-UHFFFAOYSA-N
XLogP2.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide (CID 111452270) is 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCC(C)(O)c1ccsc1.
What is the InChIKey of 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is YWJMGVVCJWXGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-15(2,3)13-8-12(19(5)18-13)14(20)17-10-16(4,21)11-6-7-22-9-11/h6-9,21H,10H2,1-5H3,(H,17,20).
What are the key properties of 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 111452270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).