2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C25H30N4O5 — CID 3240308

IUPAC2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1
InChIInChI=1S/C25H30N4O5/c1-5-33-18-8-6-16(7-9-18)20-14-21-26-22(19(23(30)31)15-29(21)27-20)17-10-12-28(13-11-17)24(32)34-25(2,3)4/h6-9,14-15,17H,5,10-13H2,1-4H3,(H,30,31)
InChIKeyZFQFJBZVTBQNFP-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.61
Rot. Bonds5

About 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 3240308) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID3240308
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1
InChIInChI=1S/C25H30N4O5/c1-5-33-18-8-6-16(7-9-18)20-14-21-26-22(19(23(30)31)15-29(21)27-20)17-10-12-28(13-11-17)24(32)34-25(2,3)4/h6-9,14-15,17H,5,10-13H2,1-4H3,(H,30,31)
InChIKeyZFQFJBZVTBQNFP-UHFFFAOYSA-N
XLogP4.61
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 3240308) is 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is ZFQFJBZVTBQNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-5-33-18-8-6-16(7-9-18)20-14-21-26-22(19(23(30)31)15-29(21)27-20)17-10-12-28(13-11-17)24(32)34-25(2,3)4/h6-9,14-15,17H,5,10-13H2,1-4H3,(H,30,31).
What are the key properties of 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 3240308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).