2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C12H13F4N5O — CID 4773500

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)Cn2nc(C(F)F)cc2C(F)F)cn1
InChIInChI=1S/C12H13F4N5O/c1-20-5-7(4-18-20)3-17-10(22)6-21-9(12(15)16)2-8(19-21)11(13)14/h2,4-5,11-12H,3,6H2,1H3,(H,17,22)
InChIKeyPMVRHHLOWQOQKJ-UHFFFAOYSA-N
MW319.26 g/mol
LogP1.81
Rot. Bonds6

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 4773500) has the molecular formula C12H13F4N5O and a molecular weight of 319.26 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID4773500
Molecular FormulaC12H13F4N5O
Molecular Weight319.26 g/mol
Exact Mass319.11
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)Cn2nc(C(F)F)cc2C(F)F)cn1
InChIInChI=1S/C12H13F4N5O/c1-20-5-7(4-18-20)3-17-10(22)6-21-9(12(15)16)2-8(19-21)11(13)14/h2,4-5,11-12H,3,6H2,1H3,(H,17,22)
InChIKeyPMVRHHLOWQOQKJ-UHFFFAOYSA-N
XLogP1.81
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 4773500) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is Cn1cc(CNC(=O)Cn2nc(C(F)F)cc2C(F)F)cn1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is PMVRHHLOWQOQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N5O/c1-20-5-7(4-18-20)3-17-10(22)6-21-9(12(15)16)2-8(19-21)11(13)14/h2,4-5,11-12H,3,6H2,1H3,(H,17,22).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 319.26 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 4773500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).