4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide

C25H26FN5O4 — CID 136645404

IUPAC4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4F)ccc3OCC)nc12
InChIInChI=1S/C25H26FN5O4/c1-4-6-19-21-22(31(3)29-19)25(33)28-23(27-21)17-12-14(7-10-20(17)35-5-2)11-15-8-9-16(13-18(15)26)24(32)30-34/h7-10,12-13,34H,4-6,11H2,1-3H3,(H,30,32)(H,27,28,33)
InChIKeyGQTBRXQKYSJCQL-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.52
Rot. Bonds8

About 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide

4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide (PubChem CID 136645404) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide
PubChem CID136645404
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4F)ccc3OCC)nc12
InChIInChI=1S/C25H26FN5O4/c1-4-6-19-21-22(31(3)29-19)25(33)28-23(27-21)17-12-14(7-10-20(17)35-5-2)11-15-8-9-16(13-18(15)26)24(32)30-34/h7-10,12-13,34H,4-6,11H2,1-3H3,(H,30,32)(H,27,28,33)
InChIKeyGQTBRXQKYSJCQL-UHFFFAOYSA-N
XLogP3.52
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide?
The IUPAC name of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide (CID 136645404) is 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide.
What is the SMILES notation for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide?
The canonical SMILES for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4F)ccc3OCC)nc12.
What is the InChIKey of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide?
The InChIKey is GQTBRXQKYSJCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-4-6-19-21-22(31(3)29-19)25(33)28-23(27-21)17-12-14(7-10-20(17)35-5-2)11-15-8-9-16(13-18(15)26)24(32)30-34/h7-10,12-13,34H,4-6,11H2,1-3H3,(H,30,32)(H,27,28,33).
What are the key properties of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide?
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide has a molecular weight of 479.51 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide is sourced from PubChem (CID 136645404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).