N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H36N8O2 — CID 66556628

IUPACN-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(C(C)C(=O)N4CCCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C30H36N8O2/c1-21-7-9-24(10-8-21)38-27(33-29(39)25-20-32-37-16-6-13-31-28(25)37)19-26(34-38)23-11-17-35(18-12-23)22(2)30(40)36-14-4-3-5-15-36/h6-10,13,16,19-20,22-23H,3-5,11-12,14-15,17-18H2,1-2H3,(H,33,39)
InChIKeyTULYUHGFAGTODW-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.06
Rot. Bonds6

About N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66556628) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66556628
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC NameN-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(C(C)C(=O)N4CCCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C30H36N8O2/c1-21-7-9-24(10-8-21)38-27(33-29(39)25-20-32-37-16-6-13-31-28(25)37)19-26(34-38)23-11-17-35(18-12-23)22(2)30(40)36-14-4-3-5-15-36/h6-10,13,16,19-20,22-23H,3-5,11-12,14-15,17-18H2,1-2H3,(H,33,39)
InChIKeyTULYUHGFAGTODW-UHFFFAOYSA-N
XLogP4.06
TPSA100.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66556628) is N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(C(C)C(=O)N4CCCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TULYUHGFAGTODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-21-7-9-24(10-8-21)38-27(33-29(39)25-20-32-37-16-6-13-31-28(25)37)19-26(34-38)23-11-17-35(18-12-23)22(2)30(40)36-14-4-3-5-15-36/h6-10,13,16,19-20,22-23H,3-5,11-12,14-15,17-18H2,1-2H3,(H,33,39).
What are the key properties of N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66556628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).