5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

C22H22N6O2S — CID 170027470

IUPAC5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(-c2c[nH]n3c(=O)cc(-c4ccc(C5CCCCC5)cc4)nc23)s1
InChIInChI=1S/C22H22N6O2S/c1-23-20(30)22-27-26-21(31-22)16-12-24-28-18(29)11-17(25-19(16)28)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13,24H,2-6H2,1H3,(H,23,30)
InChIKeyIXUTZCQDGNHOLW-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.62
Rot. Bonds4

About 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 170027470) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID170027470
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(-c2c[nH]n3c(=O)cc(-c4ccc(C5CCCCC5)cc4)nc23)s1
InChIInChI=1S/C22H22N6O2S/c1-23-20(30)22-27-26-21(31-22)16-12-24-28-18(29)11-17(25-19(16)28)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13,24H,2-6H2,1H3,(H,23,30)
InChIKeyIXUTZCQDGNHOLW-UHFFFAOYSA-N
XLogP3.62
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 170027470) is 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1nnc(-c2c[nH]n3c(=O)cc(-c4ccc(C5CCCCC5)cc4)nc23)s1.
What is the InChIKey of 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IXUTZCQDGNHOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-23-20(30)22-27-26-21(31-22)16-12-24-28-18(29)11-17(25-19(16)28)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13,24H,2-6H2,1H3,(H,23,30).
What are the key properties of 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 170027470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).