1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole

C14H15N3O4 — CID 66928740

IUPAC1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole
SMILESCC1(c2cccc(Cn3cc([N+](=O)[O-])cn3)c2)OCCO1
InChIInChI=1S/C14H15N3O4/c1-14(20-5-6-21-14)12-4-2-3-11(7-12)9-16-10-13(8-15-16)17(18)19/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyFRJUUUAQSLGKMB-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.06
Rot. Bonds4

About 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole

1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole (PubChem CID 66928740) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole
PubChem CID66928740
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole
SMILESCC1(c2cccc(Cn3cc([N+](=O)[O-])cn3)c2)OCCO1
InChIInChI=1S/C14H15N3O4/c1-14(20-5-6-21-14)12-4-2-3-11(7-12)9-16-10-13(8-15-16)17(18)19/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyFRJUUUAQSLGKMB-UHFFFAOYSA-N
XLogP2.06
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole?
The IUPAC name of 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole (CID 66928740) is 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole?
The canonical SMILES for 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole is CC1(c2cccc(Cn3cc([N+](=O)[O-])cn3)c2)OCCO1.
What is the InChIKey of 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole?
The InChIKey is FRJUUUAQSLGKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-14(20-5-6-21-14)12-4-2-3-11(7-12)9-16-10-13(8-15-16)17(18)19/h2-4,7-8,10H,5-6,9H2,1H3.
What are the key properties of 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole?
1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole has a molecular weight of 289.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-4-nitropyrazole is sourced from PubChem (CID 66928740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).