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

C19H15ClF2N4O3 — CID 90394563

IUPAC4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C)nn3C)nc1)OC(F)(F)O2
InChIInChI=1S/C19H15ClF2N4O3/c1-9-6-13-14(29-19(21,22)28-13)7-12(9)11-4-5-15(23-8-11)24-18(27)17-16(20)10(2)25-26(17)3/h4-8H,1-3H3,(H,23,24,27)
InChIKeyJSRGIYMSUFLRGF-UHFFFAOYSA-N
MW420.80 g/mol
LogP4.33
Rot. Bonds3

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

4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 90394563) has the molecular formula C19H15ClF2N4O3 and a molecular weight of 420.80 g/mol. Its IUPAC name is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID90394563
Molecular FormulaC19H15ClF2N4O3
Molecular Weight420.80 g/mol
Exact Mass420.08
IUPAC Name4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C)nn3C)nc1)OC(F)(F)O2
InChIInChI=1S/C19H15ClF2N4O3/c1-9-6-13-14(29-19(21,22)28-13)7-12(9)11-4-5-15(23-8-11)24-18(27)17-16(20)10(2)25-26(17)3/h4-8H,1-3H3,(H,23,24,27)
InChIKeyJSRGIYMSUFLRGF-UHFFFAOYSA-N
XLogP4.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide (CID 90394563) is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C)nn3C)nc1)OC(F)(F)O2.
What is the InChIKey of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is JSRGIYMSUFLRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3/c1-9-6-13-14(29-19(21,22)28-13)7-12(9)11-4-5-15(23-8-11)24-18(27)17-16(20)10(2)25-26(17)3/h4-8H,1-3H3,(H,23,24,27).
What are the key properties of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 420.80 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 90394563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).