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

C27H27N3O4 — CID 15958217

IUPAC6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(CC3CCCCC3)c(=O)n2[nH]1
InChIInChI=1S/C27H27N3O4/c31-26-22(15-18-7-3-1-4-8-18)25(28-24-16-23(27(32)33)29-30(24)26)20-11-13-21(14-12-20)34-17-19-9-5-2-6-10-19/h2,5-6,9-14,16,18,29H,1,3-4,7-8,15,17H2,(H,32,33)
InChIKeyRGTPAKWLRRLALP-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.09
Rot. Bonds7

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

6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 15958217) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID15958217
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(CC3CCCCC3)c(=O)n2[nH]1
InChIInChI=1S/C27H27N3O4/c31-26-22(15-18-7-3-1-4-8-18)25(28-24-16-23(27(32)33)29-30(24)26)20-11-13-21(14-12-20)34-17-19-9-5-2-6-10-19/h2,5-6,9-14,16,18,29H,1,3-4,7-8,15,17H2,(H,32,33)
InChIKeyRGTPAKWLRRLALP-UHFFFAOYSA-N
XLogP5.09
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 15958217) is 6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(CC3CCCCC3)c(=O)n2[nH]1.
What is the InChIKey of 6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is RGTPAKWLRRLALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-26-22(15-18-7-3-1-4-8-18)25(28-24-16-23(27(32)33)29-30(24)26)20-11-13-21(14-12-20)34-17-19-9-5-2-6-10-19/h2,5-6,9-14,16,18,29H,1,3-4,7-8,15,17H2,(H,32,33).
What are the key properties of 6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 15958217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).