3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C23H25N9O4S — CID 90277368

IUPAC3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cc(C(N)=O)cnc23)nc1
InChIInChI=1S/C23H25N9O4S/c1-14-3-4-19(25-10-14)32-20(9-18(29-32)15-5-7-30(8-6-15)37(2,35)36)28-23(34)17-12-27-31-13-16(21(24)33)11-26-22(17)31/h3-4,9-13,15H,5-8H2,1-2H3,(H2,24,33)(H,28,34)
InChIKeyXZJPOZDKHHFGNV-UHFFFAOYSA-N
MW523.58 g/mol
LogP1.11
Rot. Bonds6

About 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 90277368) has the molecular formula C23H25N9O4S and a molecular weight of 523.58 g/mol. Its IUPAC name is 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID90277368
Molecular FormulaC23H25N9O4S
Molecular Weight523.58 g/mol
Exact Mass523.18
IUPAC Name3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cc(C(N)=O)cnc23)nc1
InChIInChI=1S/C23H25N9O4S/c1-14-3-4-19(25-10-14)32-20(9-18(29-32)15-5-7-30(8-6-15)37(2,35)36)28-23(34)17-12-27-31-13-16(21(24)33)11-26-22(17)31/h3-4,9-13,15H,5-8H2,1-2H3,(H2,24,33)(H,28,34)
InChIKeyXZJPOZDKHHFGNV-UHFFFAOYSA-N
XLogP1.11
TPSA170.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 90277368) is 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cc(C(N)=O)cnc23)nc1.
What is the InChIKey of 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is XZJPOZDKHHFGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O4S/c1-14-3-4-19(25-10-14)32-20(9-18(29-32)15-5-7-30(8-6-15)37(2,35)36)28-23(34)17-12-27-31-13-16(21(24)33)11-26-22(17)31/h3-4,9-13,15H,5-8H2,1-2H3,(H2,24,33)(H,28,34).
What are the key properties of 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 523.58 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 90277368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).