N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide

C20H16ClF2N3O3 — CID 90393723

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C20H16ClF2N3O3/c1-11(2)26-16(7-8-24-26)19(27)25-13-5-3-12(4-6-13)14-9-17-18(10-15(14)21)29-20(22,23)28-17/h3-11H,1-2H3,(H,25,27)
InChIKeyJSGGAYSVGNGAAR-UHFFFAOYSA-N
MW419.82 g/mol
LogP5.36
Rot. Bonds4

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 90393723) has the molecular formula C20H16ClF2N3O3 and a molecular weight of 419.82 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID90393723
Molecular FormulaC20H16ClF2N3O3
Molecular Weight419.82 g/mol
Exact Mass419.08
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C20H16ClF2N3O3/c1-11(2)26-16(7-8-24-26)19(27)25-13-5-3-12(4-6-13)14-9-17-18(10-15(14)21)29-20(22,23)28-17/h3-11H,1-2H3,(H,25,27)
InChIKeyJSGGAYSVGNGAAR-UHFFFAOYSA-N
XLogP5.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.82
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 90393723) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is JSGGAYSVGNGAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O3/c1-11(2)26-16(7-8-24-26)19(27)25-13-5-3-12(4-6-13)14-9-17-18(10-15(14)21)29-20(22,23)28-17/h3-11H,1-2H3,(H,25,27).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 419.82 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 90393723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).