[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone

C19H17N3O7 — CID 71185005

IUPAC[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)CC2)cc1OC
InChIInChI=1S/C19H17N3O7/c1-26-15-4-3-11(7-16(15)27-2)13-5-6-21(20-13)19(23)12-8-17-18(29-10-28-17)9-14(12)22(24)25/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyREFDXXUZWYJXJK-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.59
Rot. Bonds5

About [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone

[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone (PubChem CID 71185005) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
PubChem CID71185005
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)CC2)cc1OC
InChIInChI=1S/C19H17N3O7/c1-26-15-4-3-11(7-16(15)27-2)13-5-6-21(20-13)19(23)12-8-17-18(29-10-28-17)9-14(12)22(24)25/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyREFDXXUZWYJXJK-UHFFFAOYSA-N
XLogP2.59
TPSA112.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone (CID 71185005) is [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone is COc1ccc(C2=NN(C(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)CC2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone?
The InChIKey is REFDXXUZWYJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-26-15-4-3-11(7-16(15)27-2)13-5-6-21(20-13)19(23)12-8-17-18(29-10-28-17)9-14(12)22(24)25/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone?
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone has a molecular weight of 399.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 71185005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).