2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide

C13H16ClF2N5O — CID 19517590

IUPAC2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide
SMILESCCn1ncc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C)c1C
InChIInChI=1S/C13H16ClF2N5O/c1-4-20-7(2)9(5-17-20)18-10(22)6-21-8(3)11(14)12(19-21)13(15)16/h5,13H,4,6H2,1-3H3,(H,18,22)
InChIKeyLZBBMDXIEREVDV-UHFFFAOYSA-N
MW331.75 g/mol
LogP2.95
Rot. Bonds5

About 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide (PubChem CID 19517590) has the molecular formula C13H16ClF2N5O and a molecular weight of 331.75 g/mol. Its IUPAC name is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide
PubChem CID19517590
Molecular FormulaC13H16ClF2N5O
Molecular Weight331.75 g/mol
Exact Mass331.10
IUPAC Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide
SMILESCCn1ncc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C)c1C
InChIInChI=1S/C13H16ClF2N5O/c1-4-20-7(2)9(5-17-20)18-10(22)6-21-8(3)11(14)12(19-21)13(15)16/h5,13H,4,6H2,1-3H3,(H,18,22)
InChIKeyLZBBMDXIEREVDV-UHFFFAOYSA-N
XLogP2.95
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide (CID 19517590) is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide is CCn1ncc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C)c1C.
What is the InChIKey of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide?
The InChIKey is LZBBMDXIEREVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N5O/c1-4-20-7(2)9(5-17-20)18-10(22)6-21-8(3)11(14)12(19-21)13(15)16/h5,13H,4,6H2,1-3H3,(H,18,22).
What are the key properties of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide?
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide has a molecular weight of 331.75 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 19517590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).