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

C29H33N5O5 — CID 3297018

IUPACN-(1H-benzimidazol-2-ylmethyl)-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)NCc3nc4ccccc4[nH]3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H33N5O5/c1-19-27(29(37)34(33(19)2)21-10-4-3-5-11-21)20-16-24(39-26(17-20)38-15-9-8-14-35)28(36)30-18-25-31-22-12-6-7-13-23(22)32-25/h3-7,10-13,16,20,26,35H,8-9,14-15,17-18H2,1-2H3,(H,30,36)(H,31,32)
InChIKeyHABYHMUPIQBYPE-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.18
Rot. Bonds10

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

N-(1H-benzimidazol-2-ylmethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3297018) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3297018
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-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)NCc3nc4ccccc4[nH]3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H33N5O5/c1-19-27(29(37)34(33(19)2)21-10-4-3-5-11-21)20-16-24(39-26(17-20)38-15-9-8-14-35)28(36)30-18-25-31-22-12-6-7-13-23(22)32-25/h3-7,10-13,16,20,26,35H,8-9,14-15,17-18H2,1-2H3,(H,30,36)(H,31,32)
InChIKeyHABYHMUPIQBYPE-UHFFFAOYSA-N
XLogP3.18
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1H-benzimidazol-2-ylmethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-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-(1H-benzimidazol-2-ylmethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 3297018) is N-(1H-benzimidazol-2-ylmethyl)-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-(1H-benzimidazol-2-ylmethyl)-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-(1H-benzimidazol-2-ylmethyl)-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)NCc3nc4ccccc4[nH]3)OC(OCCCCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is HABYHMUPIQBYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-19-27(29(37)34(33(19)2)21-10-4-3-5-11-21)20-16-24(39-26(17-20)38-15-9-8-14-35)28(36)30-18-25-31-22-12-6-7-13-23(22)32-25/h3-7,10-13,16,20,26,35H,8-9,14-15,17-18H2,1-2H3,(H,30,36)(H,31,32).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-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 531.61 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-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 3297018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).