N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide

C20H17F2N3O3 — CID 90395918

IUPACN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C20H17F2N3O3/c1-3-25-16(8-9-23-25)19(26)24-14-6-4-13(5-7-14)15-11-18-17(10-12(15)2)27-20(21,22)28-18/h4-11H,3H2,1-2H3,(H,24,26)
InChIKeyQVDHUNQJVQJBMV-UHFFFAOYSA-N
MW385.37 g/mol
LogP4.45
Rot. Bonds4

About N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide

N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 90395918) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide
PubChem CID90395918
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C20H17F2N3O3/c1-3-25-16(8-9-23-25)19(26)24-14-6-4-13(5-7-14)15-11-18-17(10-12(15)2)27-20(21,22)28-18/h4-11H,3H2,1-2H3,(H,24,26)
InChIKeyQVDHUNQJVQJBMV-UHFFFAOYSA-N
XLogP4.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide (CID 90395918) is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is QVDHUNQJVQJBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-3-25-16(8-9-23-25)19(26)24-14-6-4-13(5-7-14)15-11-18-17(10-12(15)2)27-20(21,22)28-18/h4-11H,3H2,1-2H3,(H,24,26).
What are the key properties of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide?
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 385.37 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 90395918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).