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

C20H16ClF2N3O3 — CID 90387736

IUPAC4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C)nn3C)cc1)OC(F)(F)O2
InChIInChI=1S/C20H16ClF2N3O3/c1-10-8-15-16(29-20(22,23)28-15)9-14(10)12-4-6-13(7-5-12)24-19(27)18-17(21)11(2)25-26(18)3/h4-9H,1-3H3,(H,24,27)
InChIKeyAAKYFEHLPVPDPU-UHFFFAOYSA-N
MW419.82 g/mol
LogP4.93
Rot. Bonds3

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

4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 90387736) has the molecular formula C20H16ClF2N3O3 and a molecular weight of 419.82 g/mol. Its IUPAC name is 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID90387736
Molecular FormulaC20H16ClF2N3O3
Molecular Weight419.82 g/mol
Exact Mass419.08
IUPAC Name4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C)nn3C)cc1)OC(F)(F)O2
InChIInChI=1S/C20H16ClF2N3O3/c1-10-8-15-16(29-20(22,23)28-15)9-14(10)12-4-6-13(7-5-12)24-19(27)18-17(21)11(2)25-26(18)3/h4-9H,1-3H3,(H,24,27)
InChIKeyAAKYFEHLPVPDPU-UHFFFAOYSA-N
XLogP4.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide (CID 90387736) is 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C)nn3C)cc1)OC(F)(F)O2.
What is the InChIKey of 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is AAKYFEHLPVPDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O3/c1-10-8-15-16(29-20(22,23)28-15)9-14(10)12-4-6-13(7-5-12)24-19(27)18-17(21)11(2)25-26(18)3/h4-9H,1-3H3,(H,24,27).
What are the key properties of 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 419.82 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 90387736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).