(3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole

C25H20N2O4 — CID 6996644

IUPAC(3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole
SMILESC(=Cc1ccc2c(c1)OCO2)C1=C[C@H](c2ccc3c(c2)OCO3)N(c2ccccc2)N1
InChIInChI=1S/C25H20N2O4/c1-2-4-20(5-3-1)27-21(18-8-11-23-25(13-18)31-16-29-23)14-19(26-27)9-6-17-7-10-22-24(12-17)30-15-28-22/h1-14,21,26H,15-16H2/t21-/m1/s1
InChIKeyMJJNPDDCBHSXDQ-OAQYLSRUSA-N
MW412.45 g/mol
LogP4.81
Rot. Bonds4

About (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole

(3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole (PubChem CID 6996644) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole
PubChem CID6996644
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole
SMILESC(=Cc1ccc2c(c1)OCO2)C1=C[C@H](c2ccc3c(c2)OCO3)N(c2ccccc2)N1
InChIInChI=1S/C25H20N2O4/c1-2-4-20(5-3-1)27-21(18-8-11-23-25(13-18)31-16-29-23)14-19(26-27)9-6-17-7-10-22-24(12-17)30-15-28-22/h1-14,21,26H,15-16H2/t21-/m1/s1
InChIKeyMJJNPDDCBHSXDQ-OAQYLSRUSA-N
XLogP4.81
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylphenyl)-5-[2-(4-methylphenyl)ethenyl]-2-phenyl-1,3-dihydropyrazole
CID 68648729
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol
CID 2755549
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
5-(1,3-benzodioxol-5-yl)-3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dihydro-1,2-oxazole
CID 10449716
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
(3R)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethenyl]-1,3-dihydropyrazole
CID 6999409
3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 3135733
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
2-chloro-N-[[4-[3-phenyl-5-(2-phenylethenyl)-1,3-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
CID 4518561

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole (CID 6996644) is (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole is C(=Cc1ccc2c(c1)OCO2)C1=C[C@H](c2ccc3c(c2)OCO3)N(c2ccccc2)N1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole?
The InChIKey is MJJNPDDCBHSXDQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-2-4-20(5-3-1)27-21(18-8-11-23-25(13-18)31-16-29-23)14-19(26-27)9-6-17-7-10-22-24(12-17)30-15-28-22/h1-14,21,26H,15-16H2/t21-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole?
(3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole has a molecular weight of 412.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole is sourced from PubChem (CID 6996644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).