1-(3-methoxypropyl)-5-methyl-3-nitropyrazole

C8H13N3O3 — CID 135374787

IUPAC1-(3-methoxypropyl)-5-methyl-3-nitropyrazole
SMILESCOCCCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H13N3O3/c1-7-6-8(11(12)13)9-10(7)4-3-5-14-2/h6H,3-5H2,1-2H3
InChIKeyKTKPLFCPOZHGHM-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.14
Rot. Bonds5

About 1-(3-methoxypropyl)-5-methyl-3-nitropyrazole

1-(3-methoxypropyl)-5-methyl-3-nitropyrazole (PubChem CID 135374787) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-5-methyl-3-nitropyrazole.

Molecular Properties

Compound Name1-(3-methoxypropyl)-5-methyl-3-nitropyrazole
PubChem CID135374787
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name1-(3-methoxypropyl)-5-methyl-3-nitropyrazole
SMILESCOCCCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H13N3O3/c1-7-6-8(11(12)13)9-10(7)4-3-5-14-2/h6H,3-5H2,1-2H3
InChIKeyKTKPLFCPOZHGHM-UHFFFAOYSA-N
XLogP1.14
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxypropyl)-5-methyl-3-nitropyrazole?
The IUPAC name of 1-(3-methoxypropyl)-5-methyl-3-nitropyrazole (CID 135374787) is 1-(3-methoxypropyl)-5-methyl-3-nitropyrazole.
What is the SMILES notation for 1-(3-methoxypropyl)-5-methyl-3-nitropyrazole?
The canonical SMILES for 1-(3-methoxypropyl)-5-methyl-3-nitropyrazole is COCCCn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(3-methoxypropyl)-5-methyl-3-nitropyrazole?
The InChIKey is KTKPLFCPOZHGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-7-6-8(11(12)13)9-10(7)4-3-5-14-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-(3-methoxypropyl)-5-methyl-3-nitropyrazole?
1-(3-methoxypropyl)-5-methyl-3-nitropyrazole has a molecular weight of 199.21 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-5-methyl-3-nitropyrazole is sourced from PubChem (CID 135374787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).