4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide

C27H21N5O5 — CID 164522448

IUPAC4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
SMILESCn1cnc2ccc(-c3cc(-c4ccc5c(c4)OCO5)n(Cc4ccc(C(=O)NO)cc4)n3)cc2c1=O
InChIInChI=1S/C27H21N5O5/c1-31-14-28-21-8-6-18(10-20(21)27(31)34)22-12-23(19-7-9-24-25(11-19)37-15-36-24)32(29-22)13-16-2-4-17(5-3-16)26(33)30-35/h2-12,14,35H,13,15H2,1H3,(H,30,33)
InChIKeyLKLZXBHKINZRGK-UHFFFAOYSA-N
MW495.50 g/mol
LogP3.36
Rot. Bonds5

About 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide

4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 164522448) has the molecular formula C27H21N5O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
PubChem CID164522448
Molecular FormulaC27H21N5O5
Molecular Weight495.50 g/mol
Exact Mass495.15
IUPAC Name4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
SMILESCn1cnc2ccc(-c3cc(-c4ccc5c(c4)OCO5)n(Cc4ccc(C(=O)NO)cc4)n3)cc2c1=O
InChIInChI=1S/C27H21N5O5/c1-31-14-28-21-8-6-18(10-20(21)27(31)34)22-12-23(19-7-9-24-25(11-19)37-15-36-24)32(29-22)13-16-2-4-17(5-3-16)26(33)30-35/h2-12,14,35H,13,15H2,1H3,(H,30,33)
InChIKeyLKLZXBHKINZRGK-UHFFFAOYSA-N
XLogP3.36
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide (CID 164522448) is 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide is Cn1cnc2ccc(-c3cc(-c4ccc5c(c4)OCO5)n(Cc4ccc(C(=O)NO)cc4)n3)cc2c1=O.
What is the InChIKey of 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is LKLZXBHKINZRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O5/c1-31-14-28-21-8-6-18(10-20(21)27(31)34)22-12-23(19-7-9-24-25(11-19)37-15-36-24)32(29-22)13-16-2-4-17(5-3-16)26(33)30-35/h2-12,14,35H,13,15H2,1H3,(H,30,33).
What are the key properties of 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide?
4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 495.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 164522448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).