N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine

C11H20N4O3 — CID 47350101

IUPACN-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCCCCOCCNc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C11H20N4O3/c1-4-5-7-18-8-6-12-11-10(15(16)17)9(2)13-14(11)3/h12H,4-8H2,1-3H3
InChIKeySLVJIXIGOANRFM-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.87
Rot. Bonds8

About N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine

N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 47350101) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID47350101
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC NameN-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCCCCOCCNc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C11H20N4O3/c1-4-5-7-18-8-6-12-11-10(15(16)17)9(2)13-14(11)3/h12H,4-8H2,1-3H3
InChIKeySLVJIXIGOANRFM-UHFFFAOYSA-N
XLogP1.87
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine (CID 47350101) is N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine is CCCCOCCNc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is SLVJIXIGOANRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-4-5-7-18-8-6-12-11-10(15(16)17)9(2)13-14(11)3/h12H,4-8H2,1-3H3.
What are the key properties of N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 256.31 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 47350101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).