ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate

C24H28N6O5 — CID 172568578

IUPACethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate
SMILESCCNc1nc(-n2nc(-c3cccc(C)c3)cc2C(=O)OCC)cc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H28N6O5/c1-4-25-23-22(30(32)33)19(28-9-11-34-12-10-28)15-21(26-23)29-20(24(31)35-5-2)14-18(27-29)17-8-6-7-16(3)13-17/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,25,26)
InChIKeyVCSCFXDSZNQHOA-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.60
Rot. Bonds8

About ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate

ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate (PubChem CID 172568578) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate
PubChem CID172568578
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Nameethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate
SMILESCCNc1nc(-n2nc(-c3cccc(C)c3)cc2C(=O)OCC)cc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H28N6O5/c1-4-25-23-22(30(32)33)19(28-9-11-34-12-10-28)15-21(26-23)29-20(24(31)35-5-2)14-18(27-29)17-8-6-7-16(3)13-17/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,25,26)
InChIKeyVCSCFXDSZNQHOA-UHFFFAOYSA-N
XLogP3.60
TPSA124.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate (CID 172568578) is ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate is CCNc1nc(-n2nc(-c3cccc(C)c3)cc2C(=O)OCC)cc(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate?
The InChIKey is VCSCFXDSZNQHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-4-25-23-22(30(32)33)19(28-9-11-34-12-10-28)15-21(26-23)29-20(24(31)35-5-2)14-18(27-29)17-8-6-7-16(3)13-17/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,25,26).
What are the key properties of ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate?
ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate has a molecular weight of 480.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 172568578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).