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

C28H34N6O7 — CID 3379795

IUPAC4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-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(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H34N6O7/c1-19-26(28(37)33(32(19)2)21-8-4-3-5-9-21)20-16-23(41-25(17-20)40-15-7-6-14-35)27(36)30-13-12-29-24-11-10-22(18-31-24)34(38)39/h3-5,8-11,16,18,20,25,35H,6-7,12-15,17H2,1-2H3,(H,29,31)(H,30,36)
InChIKeyIRQCLNDDVGJCAF-UHFFFAOYSA-N
MW566.62 g/mol
LogP2.52
Rot. Bonds13

About 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-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-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3379795) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-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-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3379795
Molecular FormulaC28H34N6O7
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Name4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-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(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H34N6O7/c1-19-26(28(37)33(32(19)2)21-8-4-3-5-9-21)20-16-23(41-25(17-20)40-15-7-6-14-35)27(36)30-13-12-29-24-11-10-22(18-31-24)34(38)39/h3-5,8-11,16,18,20,25,35H,6-7,12-15,17H2,1-2H3,(H,29,31)(H,30,36)
InChIKeyIRQCLNDDVGJCAF-UHFFFAOYSA-N
XLogP2.52
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(4-hydroxybutoxy)-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-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 3379795) is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-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-(4-hydroxybutoxy)-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-(4-hydroxybutoxy)-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(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is IRQCLNDDVGJCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-19-26(28(37)33(32(19)2)21-8-4-3-5-9-21)20-16-23(41-25(17-20)40-15-7-6-14-35)27(36)30-13-12-29-24-11-10-22(18-31-24)34(38)39/h3-5,8-11,16,18,20,25,35H,6-7,12-15,17H2,1-2H3,(H,29,31)(H,30,36).
What are the key properties of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-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-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3379795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).