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

C27H32N4O6 — CID 3625481

IUPACN-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)Nc3ccccc3N)OC(OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H32N4O6/c1-18-25(27(34)31(30(18)2)20-8-4-3-5-9-20)19-16-23(26(33)29-22-11-7-6-10-21(22)28)37-24(17-19)36-15-14-35-13-12-32/h3-11,16,19,24,32H,12-15,17,28H2,1-2H3,(H,29,33)
InChIKeyDBPQAIGONPKCDZ-UHFFFAOYSA-N
MW508.58 g/mol
LogP2.44
Rot. Bonds10

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

N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3625481) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3625481
Molecular FormulaC27H32N4O6
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC NameN-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)Nc3ccccc3N)OC(OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H32N4O6/c1-18-25(27(34)31(30(18)2)20-8-4-3-5-9-20)19-16-23(26(33)29-22-11-7-6-10-21(22)28)37-24(17-19)36-15-14-35-13-12-32/h3-11,16,19,24,32H,12-15,17,28H2,1-2H3,(H,29,33)
InChIKeyDBPQAIGONPKCDZ-UHFFFAOYSA-N
XLogP2.44
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 3625481) is N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c(C2C=C(C(=O)Nc3ccccc3N)OC(OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is DBPQAIGONPKCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-18-25(27(34)31(30(18)2)20-8-4-3-5-9-20)19-16-23(26(33)29-22-11-7-6-10-21(22)28)37-24(17-19)36-15-14-35-13-12-32/h3-11,16,19,24,32H,12-15,17,28H2,1-2H3,(H,29,33).
What are the key properties of N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3625481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).