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

C29H34N8O2 — CID 66556463

IUPACN-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)N1CCC(N2CCC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)CC2)CC1
InChIInChI=1S/C29H34N8O2/c1-20-4-6-24(7-5-20)37-27(32-29(39)25-19-31-36-13-3-12-30-28(25)36)18-26(33-37)22-8-14-35(15-9-22)23-10-16-34(17-11-23)21(2)38/h3-7,12-13,18-19,22-23H,8-11,14-17H2,1-2H3,(H,32,39)
InChIKeyWQWGRMVSCFJNTC-UHFFFAOYSA-N
MW526.65 g/mol
LogP3.67
Rot. Bonds5

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

N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66556463) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66556463
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC NameN-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)N1CCC(N2CCC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)CC2)CC1
InChIInChI=1S/C29H34N8O2/c1-20-4-6-24(7-5-20)37-27(32-29(39)25-19-31-36-13-3-12-30-28(25)36)18-26(33-37)22-8-14-35(15-9-22)23-10-16-34(17-11-23)21(2)38/h3-7,12-13,18-19,22-23H,8-11,14-17H2,1-2H3,(H,32,39)
InChIKeyWQWGRMVSCFJNTC-UHFFFAOYSA-N
XLogP3.67
TPSA100.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66556463) is N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)N1CCC(N2CCC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)CC2)CC1.
What is the InChIKey of N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WQWGRMVSCFJNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-20-4-6-24(7-5-20)37-27(32-29(39)25-19-31-36-13-3-12-30-28(25)36)18-26(33-37)22-8-14-35(15-9-22)23-10-16-34(17-11-23)21(2)38/h3-7,12-13,18-19,22-23H,8-11,14-17H2,1-2H3,(H,32,39).
What are the key properties of N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 526.65 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66556463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).