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

C28H39N3O5 — CID 3672893

IUPACN-cyclohexyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)N(C)C3CCCCC3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H39N3O5/c1-20-26(28(34)31(30(20)3)23-14-8-5-9-15-23)21-18-24(36-25(19-21)35-17-11-10-16-32)27(33)29(2)22-12-6-4-7-13-22/h5,8-9,14-15,18,21-22,25,32H,4,6-7,10-13,16-17,19H2,1-3H3
InChIKeyDYLUQNWRUQGDEV-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.78
Rot. Bonds9

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

N-cyclohexyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3672893) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-cyclohexyl-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-cyclohexyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3672893
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC NameN-cyclohexyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1c(C2C=C(C(=O)N(C)C3CCCCC3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H39N3O5/c1-20-26(28(34)31(30(20)3)23-14-8-5-9-15-23)21-18-24(36-25(19-21)35-17-11-10-16-32)27(33)29(2)22-12-6-4-7-13-22/h5,8-9,14-15,18,21-22,25,32H,4,6-7,10-13,16-17,19H2,1-3H3
InChIKeyDYLUQNWRUQGDEV-UHFFFAOYSA-N
XLogP3.78
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.78
H-Bond Donors ≤ 51
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-cyclohexyl-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-cyclohexyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 3672893) is N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c(C2C=C(C(=O)N(C)C3CCCCC3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-cyclohexyl-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 DYLUQNWRUQGDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-20-26(28(34)31(30(20)3)23-14-8-5-9-15-23)21-18-24(36-25(19-21)35-17-11-10-16-32)27(33)29(2)22-12-6-4-7-13-22/h5,8-9,14-15,18,21-22,25,32H,4,6-7,10-13,16-17,19H2,1-3H3.
What are the key properties of N-cyclohexyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
N-cyclohexyl-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 497.64 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-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 3672893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).