1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone

C14H18N6O7 — CID 159159542

IUPAC1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone
SMILESCC(=O)c1c([N+](=O)[O-])cnn1C.Cn1ncc([N+](=O)[O-])c1C1(C)OCCO1
InChIInChI=1S/C8H11N3O4.C6H7N3O3/c1-8(14-3-4-15-8)7-6(11(12)13)5-9-10(7)2;1-4(10)6-5(9(11)12)3-7-8(6)2/h5H,3-4H2,1-2H3;3H,1-2H3
InChIKeyKKHXWBFPHNFPIB-UHFFFAOYSA-N
MW382.33 g/mol
LogP1.08
Rot. Bonds4

About 1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone

1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone (PubChem CID 159159542) has the molecular formula C14H18N6O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone
PubChem CID159159542
Molecular FormulaC14H18N6O7
Molecular Weight382.33 g/mol
Exact Mass382.12
IUPAC Name1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone
SMILESCC(=O)c1c([N+](=O)[O-])cnn1C.Cn1ncc([N+](=O)[O-])c1C1(C)OCCO1
InChIInChI=1S/C8H11N3O4.C6H7N3O3/c1-8(14-3-4-15-8)7-6(11(12)13)5-9-10(7)2;1-4(10)6-5(9(11)12)3-7-8(6)2/h5H,3-4H2,1-2H3;3H,1-2H3
InChIKeyKKHXWBFPHNFPIB-UHFFFAOYSA-N
XLogP1.08
TPSA157.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone?
The IUPAC name of 1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone (CID 159159542) is 1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone.
What is the SMILES notation for 1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone?
The canonical SMILES for 1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone is CC(=O)c1c([N+](=O)[O-])cnn1C.Cn1ncc([N+](=O)[O-])c1C1(C)OCCO1.
What is the InChIKey of 1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone?
The InChIKey is KKHXWBFPHNFPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4.C6H7N3O3/c1-8(14-3-4-15-8)7-6(11(12)13)5-9-10(7)2;1-4(10)6-5(9(11)12)3-7-8(6)2/h5H,3-4H2,1-2H3;3H,1-2H3.
What are the key properties of 1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone?
1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone has a molecular weight of 382.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-4-nitropyrazole;1-(1-methyl-4-nitropyrazol-5-yl)ethanone is sourced from PubChem (CID 159159542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).