N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide

C26H25N3O4 — CID 21294641

IUPACN-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1cc(NC(=O)N2CC(c3ccccc3)C(c3ccccc3)=N2)cc2c1OC(C)(C)O2
InChIInChI=1S/C26H25N3O4/c1-26(2)32-22-15-19(14-21(31-3)24(22)33-26)27-25(30)29-16-20(17-10-6-4-7-11-17)23(28-29)18-12-8-5-9-13-18/h4-15,20H,16H2,1-3H3,(H,27,30)
InChIKeyYPSFQLXYWRAMKE-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.24
Rot. Bonds4

About N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide

N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294641) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294641
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1cc(NC(=O)N2CC(c3ccccc3)C(c3ccccc3)=N2)cc2c1OC(C)(C)O2
InChIInChI=1S/C26H25N3O4/c1-26(2)32-22-15-19(14-21(31-3)24(22)33-26)27-25(30)29-16-20(17-10-6-4-7-11-17)23(28-29)18-12-8-5-9-13-18/h4-15,20H,16H2,1-3H3,(H,27,30)
InChIKeyYPSFQLXYWRAMKE-UHFFFAOYSA-N
XLogP5.24
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide (CID 21294641) is N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide is COc1cc(NC(=O)N2CC(c3ccccc3)C(c3ccccc3)=N2)cc2c1OC(C)(C)O2.
What is the InChIKey of N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is YPSFQLXYWRAMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-26(2)32-22-15-19(14-21(31-3)24(22)33-26)27-25(30)29-16-20(17-10-6-4-7-11-17)23(28-29)18-12-8-5-9-13-18/h4-15,20H,16H2,1-3H3,(H,27,30).
What are the key properties of N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide?
N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).