3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine

C13H17N5O3 — CID 133441528

IUPAC3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCCOc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c1-3-11-12(18(19)20)13(17(2)16-11)15-7-8-21-10-5-4-6-14-9-10/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyAQNXYADMJJYRBE-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.78
Rot. Bonds7

About 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine

3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine (PubChem CID 133441528) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine
PubChem CID133441528
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCCOc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c1-3-11-12(18(19)20)13(17(2)16-11)15-7-8-21-10-5-4-6-14-9-10/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyAQNXYADMJJYRBE-UHFFFAOYSA-N
XLogP1.78
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine (CID 133441528) is 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine is CCc1nn(C)c(NCCOc2cccnc2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine?
The InChIKey is AQNXYADMJJYRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-3-11-12(18(19)20)13(17(2)16-11)15-7-8-21-10-5-4-6-14-9-10/h4-6,9,15H,3,7-8H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine?
3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine has a molecular weight of 291.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine is sourced from PubChem (CID 133441528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).