5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide

C15H20ClN3O2S — CID 111478348

IUPAC5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C15H20ClN3O2S/c1-9(2)12-11(13(16)19(4)18-12)14(20)17-8-15(3,21)10-5-6-22-7-10/h5-7,9,21H,8H2,1-4H3,(H,17,20)
InChIKeyQTMXQSAXJJQSPP-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.90
Rot. Bonds5

About 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide

5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide (PubChem CID 111478348) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
PubChem CID111478348
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C15H20ClN3O2S/c1-9(2)12-11(13(16)19(4)18-12)14(20)17-8-15(3,21)10-5-6-22-7-10/h5-7,9,21H,8H2,1-4H3,(H,17,20)
InChIKeyQTMXQSAXJJQSPP-UHFFFAOYSA-N
XLogP2.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide (CID 111478348) is 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide is CC(C)c1nn(C)c(Cl)c1C(=O)NCC(C)(O)c1ccsc1.
What is the InChIKey of 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is QTMXQSAXJJQSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-9(2)12-11(13(16)19(4)18-12)14(20)17-8-15(3,21)10-5-6-22-7-10/h5-7,9,21H,8H2,1-4H3,(H,17,20).
What are the key properties of 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide?
5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 341.86 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 111478348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).