4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C28H34N6O8 — CID 4086891

IUPAC4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)NCCNc3ccc([N+](=O)[O-])cn3)OC(OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H34N6O8/c1-19-26(28(37)33(32(19)2)21-6-4-3-5-7-21)20-16-23(42-25(17-20)41-15-14-40-13-12-35)27(36)30-11-10-29-24-9-8-22(18-31-24)34(38)39/h3-9,16,18,20,25,35H,10-15,17H2,1-2H3,(H,29,31)(H,30,36)
InChIKeyUGQJZXLYYOFEQV-UHFFFAOYSA-N
MW582.61 g/mol
LogP1.76
Rot. Bonds14

About 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 4086891) has the molecular formula C28H34N6O8 and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID4086891
Molecular FormulaC28H34N6O8
Molecular Weight582.61 g/mol
Exact Mass582.24
IUPAC Name4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)NCCNc3ccc([N+](=O)[O-])cn3)OC(OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H34N6O8/c1-19-26(28(37)33(32(19)2)21-6-4-3-5-7-21)20-16-23(42-25(17-20)41-15-14-40-13-12-35)27(36)30-11-10-29-24-9-8-22(18-31-24)34(38)39/h3-9,16,18,20,25,35H,10-15,17H2,1-2H3,(H,29,31)(H,30,36)
InChIKeyUGQJZXLYYOFEQV-UHFFFAOYSA-N
XLogP1.76
TPSA172.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 4086891) is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c(C2C=C(C(=O)NCCNc3ccc([N+](=O)[O-])cn3)OC(OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UGQJZXLYYOFEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O8/c1-19-26(28(37)33(32(19)2)21-6-4-3-5-7-21)20-16-23(42-25(17-20)41-15-14-40-13-12-35)27(36)30-11-10-29-24-9-8-22(18-31-24)34(38)39/h3-9,16,18,20,25,35H,10-15,17H2,1-2H3,(H,29,31)(H,30,36).
What are the key properties of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 582.61 g/mol, XLogP of 1.76, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 4086891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).