3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole

C16H14N2O2 — CID 53298015

IUPAC3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
SMILESc1ccc(C2CC(c3ccc4c(c3)OCO4)=NN2)cc1
InChIInChI=1S/C16H14N2O2/c1-2-4-11(5-3-1)13-9-14(18-17-13)12-6-7-15-16(8-12)20-10-19-15/h1-8,13,17H,9-10H2
InChIKeyUKEJQGXJBXIRED-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.85
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole

3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole (PubChem CID 53298015) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
PubChem CID53298015
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
SMILESc1ccc(C2CC(c3ccc4c(c3)OCO4)=NN2)cc1
InChIInChI=1S/C16H14N2O2/c1-2-4-11(5-3-1)13-9-14(18-17-13)12-6-7-15-16(8-12)20-10-19-15/h1-8,13,17H,9-10H2
InChIKeyUKEJQGXJBXIRED-UHFFFAOYSA-N
XLogP2.85
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 14956433
5-(4-bromophenyl)-3-(4-phenylphenyl)-4,5-dihydro-1H-pyrazole
CID 23583457
5-phenyl-3-(4-propan-2-yloxyphenyl)-4,5-dihydro-1H-pyrazole
CID 3415879
N-[4-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]acetamide
CID 53298016
2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 3830634
methyl 4-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)benzoate
CID 170722121
N-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]ethanesulfonamide
CID 71060210
2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
CID 92698313
2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
CID 92698312
4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4912392
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-diphenyl-3,4-dihydropyrazole
CID 127051693

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole (CID 53298015) is 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole is c1ccc(C2CC(c3ccc4c(c3)OCO4)=NN2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole?
The InChIKey is UKEJQGXJBXIRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-2-4-11(5-3-1)13-9-14(18-17-13)12-6-7-15-16(8-12)20-10-19-15/h1-8,13,17H,9-10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole?
3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole has a molecular weight of 266.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 53298015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).