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

C28H33N3O5 — CID 3672890

IUPACN-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)NCc3ccccc3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H33N3O5/c1-20-26(28(34)31(30(20)2)23-13-7-4-8-14-23)22-17-24(36-25(18-22)35-16-10-9-15-32)27(33)29-19-21-11-5-3-6-12-21/h3-8,11-14,17,22,25,32H,9-10,15-16,18-19H2,1-2H3,(H,29,33)
InChIKeyIOELSANUODRDKU-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.30
Rot. Bonds10

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

N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3672890) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3672890
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC NameN-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)NCc3ccccc3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H33N3O5/c1-20-26(28(34)31(30(20)2)23-13-7-4-8-14-23)22-17-24(36-25(18-22)35-16-10-9-15-32)27(33)29-19-21-11-5-3-6-12-21/h3-8,11-14,17,22,25,32H,9-10,15-16,18-19H2,1-2H3,(H,29,33)
InChIKeyIOELSANUODRDKU-UHFFFAOYSA-N
XLogP3.30
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 3672890) is N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c(C2C=C(C(=O)NCc3ccccc3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is IOELSANUODRDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-20-26(28(34)31(30(20)2)23-13-7-4-8-14-23)22-17-24(36-25(18-22)35-16-10-9-15-32)27(33)29-19-21-11-5-3-6-12-21/h3-8,11-14,17,22,25,32H,9-10,15-16,18-19H2,1-2H3,(H,29,33).
What are the key properties of N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3672890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).