5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide

C17H15F2N3O2S — CID 25274427

IUPAC5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESCN(Cc1cccs1)C(=O)c1cc(COc2ccc(F)cc2F)[nH]n1
InChIInChI=1S/C17H15F2N3O2S/c1-22(9-13-3-2-6-25-13)17(23)15-8-12(20-21-15)10-24-16-5-4-11(18)7-14(16)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyCULPZDQTTZQBTN-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.60
Rot. Bonds6

About 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide

5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide (PubChem CID 25274427) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
PubChem CID25274427
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESCN(Cc1cccs1)C(=O)c1cc(COc2ccc(F)cc2F)[nH]n1
InChIInChI=1S/C17H15F2N3O2S/c1-22(9-13-3-2-6-25-13)17(23)15-8-12(20-21-15)10-24-16-5-4-11(18)7-14(16)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyCULPZDQTTZQBTN-UHFFFAOYSA-N
XLogP3.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide (CID 25274427) is 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide is CN(Cc1cccs1)C(=O)c1cc(COc2ccc(F)cc2F)[nH]n1.
What is the InChIKey of 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is CULPZDQTTZQBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-22(9-13-3-2-6-25-13)17(23)15-8-12(20-21-15)10-24-16-5-4-11(18)7-14(16)19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide?
5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 363.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 25274427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).