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N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C48H54N18O6S2 — CID 158008197

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCN(C4CCS(=O)(=O)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1.Cc1ccc(-n2nc(N3CCN(C4CCS(=O)(=O)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIInChI=1S/2C24H27N9O3S/c2*1-17-3-4-20(26-14-17)33-21(28-24(34)19-15-27-32-7-2-6-25-23(19)32)13-22(29-33)31-10-8-30(9-11-31)18-5-12-37(35,36)16-18/h2*2-4,6-7,13-15,18H,5,8-12,16H2,1H3,(H,28,34)
InChIKeyFEOCGEYZZZTQFV-UHFFFAOYSA-N
MW1043.21 g/mol
LogP2.36
Rot. Bonds10

About N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158008197) has the molecular formula C48H54N18O6S2 and a molecular weight of 1043.21 g/mol. Its IUPAC name is N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158008197
Molecular FormulaC48H54N18O6S2
Molecular Weight1043.21 g/mol
Exact Mass1042.39
IUPAC NameN-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCN(C4CCS(=O)(=O)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1.Cc1ccc(-n2nc(N3CCN(C4CCS(=O)(=O)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIInChI=1S/2C24H27N9O3S/c2*1-17-3-4-20(26-14-17)33-21(28-24(34)19-15-27-32-7-2-6-25-23(19)32)13-22(29-33)31-10-8-30(9-11-31)18-5-12-37(35,36)16-18/h2*2-4,6-7,13-15,18H,5,8-12,16H2,1H3,(H,28,34)
InChIKeyFEOCGEYZZZTQFV-UHFFFAOYSA-N
XLogP2.36
TPSA261.24 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.21
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158008197) is N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(N3CCN(C4CCS(=O)(=O)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1.Cc1ccc(-n2nc(N3CCN(C4CCS(=O)(=O)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1.
What is the InChIKey of N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FEOCGEYZZZTQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27N9O3S/c2*1-17-3-4-20(26-14-17)33-21(28-24(34)19-15-27-32-7-2-6-25-23(19)32)13-22(29-33)31-10-8-30(9-11-31)18-5-12-37(35,36)16-18/h2*2-4,6-7,13-15,18H,5,8-12,16H2,1H3,(H,28,34).
What are the key properties of N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1043.21 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158008197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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