5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

C24H16F3N3O5 — CID 21294707

IUPAC5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C24H16F3N3O5/c25-15-4-1-13(2-5-15)17-11-30(29-22(17)14-3-7-18-20(9-14)33-12-32-18)23(31)28-16-6-8-19-21(10-16)35-24(26,27)34-19/h1-10,17H,11-12H2,(H,28,31)
InChIKeyHTSXSTWKSWXOAW-UHFFFAOYSA-N
MW483.40 g/mol
LogP4.91
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294707) has the molecular formula C24H16F3N3O5 and a molecular weight of 483.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294707
Molecular FormulaC24H16F3N3O5
Molecular Weight483.40 g/mol
Exact Mass483.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C24H16F3N3O5/c25-15-4-1-13(2-5-15)17-11-30(29-22(17)14-3-7-18-20(9-14)33-12-32-18)23(31)28-16-6-8-19-21(10-16)35-24(26,27)34-19/h1-10,17H,11-12H2,(H,28,31)
InChIKeyHTSXSTWKSWXOAW-UHFFFAOYSA-N
XLogP4.91
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 21294707) is 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccc3c(c2)OCO3)=N1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is HTSXSTWKSWXOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O5/c25-15-4-1-13(2-5-15)17-11-30(29-22(17)14-3-7-18-20(9-14)33-12-32-18)23(31)28-16-6-8-19-21(10-16)35-24(26,27)34-19/h1-10,17H,11-12H2,(H,28,31).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 483.40 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).