3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide

C24H18ClN3O6S — CID 19513415

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H18ClN3O6S/c1-32-17-9-16(10-19(11-17)35(30,31)18-5-3-15(25)4-6-18)26-24(29)21-12-20(27-28-21)14-2-7-22-23(8-14)34-13-33-22/h2-12H,13H2,1H3,(H,26,29)(H,27,28)
InChIKeyFPXVMEHOCUYNMK-UHFFFAOYSA-N
MW511.94 g/mol
LogP4.55
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide (PubChem CID 19513415) has the molecular formula C24H18ClN3O6S and a molecular weight of 511.94 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide
PubChem CID19513415
Molecular FormulaC24H18ClN3O6S
Molecular Weight511.94 g/mol
Exact Mass511.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H18ClN3O6S/c1-32-17-9-16(10-19(11-17)35(30,31)18-5-3-15(25)4-6-18)26-24(29)21-12-20(27-28-21)14-2-7-22-23(8-14)34-13-33-22/h2-12H,13H2,1H3,(H,26,29)(H,27,28)
InChIKeyFPXVMEHOCUYNMK-UHFFFAOYSA-N
XLogP4.55
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide (CID 19513415) is 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide is COc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is FPXVMEHOCUYNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O6S/c1-32-17-9-16(10-19(11-17)35(30,31)18-5-3-15(25)4-6-18)26-24(29)21-12-20(27-28-21)14-2-7-22-23(8-14)34-13-33-22/h2-12H,13H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 511.94 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).