7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine

C27H26N6O — CID 10456421

IUPAC7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine
SMILESc1ccc(COc2ccc(-c3cnc4c(-c5ncn[nH]5)cnn4c3C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H26N6O/c1-3-7-19(8-4-1)17-34-22-13-11-20(12-14-22)23-15-28-27-24(26-29-18-30-32-26)16-31-33(27)25(23)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,18,21H,2,5-6,9-10,17H2,(H,29,30,32)
InChIKeyQRRCALSZXNPBQC-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.81
Rot. Bonds6

About 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine

7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 10456421) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID10456421
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine
SMILESc1ccc(COc2ccc(-c3cnc4c(-c5ncn[nH]5)cnn4c3C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H26N6O/c1-3-7-19(8-4-1)17-34-22-13-11-20(12-14-22)23-15-28-27-24(26-29-18-30-32-26)16-31-33(27)25(23)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,18,21H,2,5-6,9-10,17H2,(H,29,30,32)
InChIKeyQRRCALSZXNPBQC-UHFFFAOYSA-N
XLogP5.81
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine (CID 10456421) is 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine is c1ccc(COc2ccc(-c3cnc4c(-c5ncn[nH]5)cnn4c3C3CCCCC3)cc2)cc1.
What is the InChIKey of 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is QRRCALSZXNPBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-3-7-19(8-4-1)17-34-22-13-11-20(12-14-22)23-15-28-27-24(26-29-18-30-32-26)16-31-33(27)25(23)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,18,21H,2,5-6,9-10,17H2,(H,29,30,32).
What are the key properties of 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine?
7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 450.55 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 10456421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).