6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C26H25N3O4 — CID 15958200

IUPAC6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(C3CCCCC3)c(=O)n2[nH]1
InChIInChI=1S/C26H25N3O4/c30-25-23(18-9-5-2-6-10-18)24(27-22-15-21(26(31)32)28-29(22)25)19-11-13-20(14-12-19)33-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,18,28H,2,5-6,9-10,16H2,(H,31,32)
InChIKeyPRDFGFWMNKMFKA-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.01
Rot. Bonds6

About 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 15958200) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID15958200
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(C3CCCCC3)c(=O)n2[nH]1
InChIInChI=1S/C26H25N3O4/c30-25-23(18-9-5-2-6-10-18)24(27-22-15-21(26(31)32)28-29(22)25)19-11-13-20(14-12-19)33-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,18,28H,2,5-6,9-10,16H2,(H,31,32)
InChIKeyPRDFGFWMNKMFKA-UHFFFAOYSA-N
XLogP5.01
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 15958200) is 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(C3CCCCC3)c(=O)n2[nH]1.
What is the InChIKey of 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is PRDFGFWMNKMFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-25-23(18-9-5-2-6-10-18)24(27-22-15-21(26(31)32)28-29(22)25)19-11-13-20(14-12-19)33-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,18,28H,2,5-6,9-10,16H2,(H,31,32).
What are the key properties of 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 15958200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).