1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C18H15N3O5 — CID 53320944

IUPAC1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N3O5/c1-11(22)20-16(13-5-6-17-18(8-13)26-10-25-17)9-15(19-20)12-3-2-4-14(7-12)21(23)24/h2-8,16H,9-10H2,1H3
InChIKeyJGXMPABBJPIUPP-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.02
Rot. Bonds3

About 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 53320944) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID53320944
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N3O5/c1-11(22)20-16(13-5-6-17-18(8-13)26-10-25-17)9-15(19-20)12-3-2-4-14(7-12)21(23)24/h2-8,16H,9-10H2,1H3
InChIKeyJGXMPABBJPIUPP-UHFFFAOYSA-N
XLogP3.02
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Talampanel
CID 164509
1-[5-(4-Methoxy-phenyl)-3-(4-nitro-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 3125610
1-acetyl-5-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-1H-pyrazole
CID 4246984
1-(5-Benzo[1,3]dioxol-5-yl-3-p-tolyl-4,5-dihydro-pyrazol-1-yl)-ethanone
CID 3718834
Gyki-53405
CID 126756
5-(2H-benzo[d]1,3-dioxolan-5-yl)-1-acetyl-3-(4-methoxyphenyl)-2-pyrazoline
CID 53298010
1-[3-(4-Methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2885309
N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3157929
Acetamide, N-acetyl-N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-
CID 3072682
Propanamide, N-(4-(8,9-dihydro-8-methyl-7-(1-oxopropyl)-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-
CID 3072683
Propanamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-
CID 3072685
Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-
CID 3072691

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 53320944) is 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is JGXMPABBJPIUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11(22)20-16(13-5-6-17-18(8-13)26-10-25-17)9-15(19-20)12-3-2-4-14(7-12)21(23)24/h2-8,16H,9-10H2,1H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 353.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 53320944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).