N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

C26H37N3O7 — CID 3672892

IUPACN-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOC(CN(C)C(=O)C1=CC(c2c(C)n(C)n(-c3ccccc3)c2=O)CC(OCCCCO)O1)OC
InChIInChI=1S/C26H37N3O7/c1-18-24(26(32)29(28(18)3)20-11-7-6-8-12-20)19-15-21(25(31)27(2)17-23(33-4)34-5)36-22(16-19)35-14-10-9-13-30/h6-8,11-12,15,19,22-23,30H,9-10,13-14,16-17H2,1-5H3
InChIKeyKPVOGVACWWYZFM-UHFFFAOYSA-N
MW503.60 g/mol
LogP2.06
Rot. Bonds12

About N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3672892) has the molecular formula C26H37N3O7 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3672892
Molecular FormulaC26H37N3O7
Molecular Weight503.60 g/mol
Exact Mass503.26
IUPAC NameN-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOC(CN(C)C(=O)C1=CC(c2c(C)n(C)n(-c3ccccc3)c2=O)CC(OCCCCO)O1)OC
InChIInChI=1S/C26H37N3O7/c1-18-24(26(32)29(28(18)3)20-11-7-6-8-12-20)19-15-21(25(31)27(2)17-23(33-4)34-5)36-22(16-19)35-14-10-9-13-30/h6-8,11-12,15,19,22-23,30H,9-10,13-14,16-17H2,1-5H3
InChIKeyKPVOGVACWWYZFM-UHFFFAOYSA-N
XLogP2.06
TPSA104.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 3672892) is N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is COC(CN(C)C(=O)C1=CC(c2c(C)n(C)n(-c3ccccc3)c2=O)CC(OCCCCO)O1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is KPVOGVACWWYZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O7/c1-18-24(26(32)29(28(18)3)20-11-7-6-8-12-20)19-15-21(25(31)27(2)17-23(33-4)34-5)36-22(16-19)35-14-10-9-13-30/h6-8,11-12,15,19,22-23,30H,9-10,13-14,16-17H2,1-5H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 2.06, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3672892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).