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

C24H29N5O4 — CID 136645405

IUPAC4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohex-3-ene-1-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4=CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIInChI=1S/C24H29N5O4/c1-4-6-18-20-21(29(3)27-18)24(31)26-22(25-20)17-13-16(11-12-19(17)33-5-2)14-7-9-15(10-8-14)23(30)28-32/h7,11-13,15,32H,4-6,8-10H2,1-3H3,(H,28,30)(H,25,26,31)
InChIKeyDRHPBWLHHFRCIG-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.36
Rot. Bonds7

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

4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohex-3-ene-1-carboxamide (PubChem CID 136645405) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 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]-N-hydroxycyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohex-3-ene-1-carboxamide
PubChem CID136645405
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohex-3-ene-1-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4=CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIInChI=1S/C24H29N5O4/c1-4-6-18-20-21(29(3)27-18)24(31)26-22(25-20)17-13-16(11-12-19(17)33-5-2)14-7-9-15(10-8-14)23(30)28-32/h7,11-13,15,32H,4-6,8-10H2,1-3H3,(H,28,30)(H,25,26,31)
InChIKeyDRHPBWLHHFRCIG-UHFFFAOYSA-N
XLogP3.36
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.36
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'}

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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]-N-hydroxycyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohex-3-ene-1-carboxamide (CID 136645405) is 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohex-3-ene-1-carboxamide.
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]-N-hydroxycyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohex-3-ene-1-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4=CCC(C(=O)NO)CC4)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]-N-hydroxycyclohex-3-ene-1-carboxamide?
The InChIKey is DRHPBWLHHFRCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-4-6-18-20-21(29(3)27-18)24(31)26-22(25-20)17-13-16(11-12-19(17)33-5-2)14-7-9-15(10-8-14)23(30)28-32/h7,11-13,15,32H,4-6,8-10H2,1-3H3,(H,28,30)(H,25,26,31).
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]-N-hydroxycyclohex-3-ene-1-carboxamide?
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohex-3-ene-1-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.36, 7 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]-N-hydroxycyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 136645405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).