1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide

C28H31N5O — CID 50821742

IUPAC1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3cc(C)nc4cc(-c5cc(C)cc(C)c5)nn34)CC2)cc1
InChIInChI=1S/C28H31N5O/c1-18-5-7-24(8-6-18)30-28(34)22-9-11-32(12-10-22)27-16-21(4)29-26-17-25(31-33(26)27)23-14-19(2)13-20(3)15-23/h5-8,13-17,22H,9-12H2,1-4H3,(H,30,34)
InChIKeyULLBVRZZPDYXER-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.49
Rot. Bonds4

About 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide

1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide (PubChem CID 50821742) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
PubChem CID50821742
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3cc(C)nc4cc(-c5cc(C)cc(C)c5)nn34)CC2)cc1
InChIInChI=1S/C28H31N5O/c1-18-5-7-24(8-6-18)30-28(34)22-9-11-32(12-10-22)27-16-21(4)29-26-17-25(31-33(26)27)23-14-19(2)13-20(3)15-23/h5-8,13-17,22H,9-12H2,1-4H3,(H,30,34)
InChIKeyULLBVRZZPDYXER-UHFFFAOYSA-N
XLogP5.49
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 50821900
N-(3,4-dimethylphenyl)-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
CID 46378447
1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46378460
N-(2,5-dimethylphenyl)-1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
CID 50821880
N-(2-chlorophenyl)-1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
CID 50822081
N-(4-ethylphenyl)-1-[2-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
CID 46378548
1-[2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46378530
1-[2-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46378505
1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 50821798
1-[2-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)piperidine-4-carboxamide
CID 46378480
N-(3-chloro-2-methylphenyl)-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
CID 46378443
1-[2-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 46378474

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide (CID 50821742) is 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(c3cc(C)nc4cc(-c5cc(C)cc(C)c5)nn34)CC2)cc1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide?
The InChIKey is ULLBVRZZPDYXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-18-5-7-24(8-6-18)30-28(34)22-9-11-32(12-10-22)27-16-21(4)29-26-17-25(31-33(26)27)23-14-19(2)13-20(3)15-23/h5-8,13-17,22H,9-12H2,1-4H3,(H,30,34).
What are the key properties of 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide?
1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 50821742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).