4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H16ClF5N4O3 — CID 123270335

IUPAC4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCc1cc(-c2cc3c(cc2C)OC(F)(F)O3)ncc1NC(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C21H16ClF5N4O3/c1-4-10-6-12(11-7-15-14(5-9(11)2)33-21(26,27)34-15)28-8-13(10)29-19(32)17-16(22)18(20(23,24)25)30-31(17)3/h5-8H,4H2,1-3H3,(H,29,32)
InChIKeyFPPFAGCEEQRHGD-UHFFFAOYSA-N
MW502.83 g/mol
LogP5.60
Rot. Bonds4

About 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 123270335) has the molecular formula C21H16ClF5N4O3 and a molecular weight of 502.83 g/mol. Its IUPAC name is 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID123270335
Molecular FormulaC21H16ClF5N4O3
Molecular Weight502.83 g/mol
Exact Mass502.08
IUPAC Name4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCc1cc(-c2cc3c(cc2C)OC(F)(F)O3)ncc1NC(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C21H16ClF5N4O3/c1-4-10-6-12(11-7-15-14(5-9(11)2)33-21(26,27)34-15)28-8-13(10)29-19(32)17-16(22)18(20(23,24)25)30-31(17)3/h5-8H,4H2,1-3H3,(H,29,32)
InChIKeyFPPFAGCEEQRHGD-UHFFFAOYSA-N
XLogP5.60
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.83
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 123270335) is 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCc1cc(-c2cc3c(cc2C)OC(F)(F)O3)ncc1NC(=O)c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FPPFAGCEEQRHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5N4O3/c1-4-10-6-12(11-7-15-14(5-9(11)2)33-21(26,27)34-15)28-8-13(10)29-19(32)17-16(22)18(20(23,24)25)30-31(17)3/h5-8H,4H2,1-3H3,(H,29,32).
What are the key properties of 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 502.83 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-4-ethyl-3-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 123270335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).