7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H31N5O4 — CID 146654306

IUPAC7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
InChIInChI=1S/C25H31N5O4/c1-5-6-21(31)29-11-8-16(9-12-29)18-7-10-27-25-22(24(26)32)23(28-30(18)25)17-13-19(33-3)15(2)20(14-17)34-4/h13-14,16,18,27H,7-12H2,1-4H3,(H2,26,32)
InChIKeyAHMDZLBGZBQNJE-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.59
Rot. Bonds5

About 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146654306) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146654306
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
InChIInChI=1S/C25H31N5O4/c1-5-6-21(31)29-11-8-16(9-12-29)18-7-10-27-25-22(24(26)32)23(28-30(18)25)17-13-19(33-3)15(2)20(14-17)34-4/h13-14,16,18,27H,7-12H2,1-4H3,(H2,26,32)
InChIKeyAHMDZLBGZBQNJE-UHFFFAOYSA-N
XLogP2.59
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146654306) is 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC#CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1.
What is the InChIKey of 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AHMDZLBGZBQNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-5-6-21(31)29-11-8-16(9-12-29)18-7-10-27-25-22(24(26)32)23(28-30(18)25)17-13-19(33-3)15(2)20(14-17)34-4/h13-14,16,18,27H,7-12H2,1-4H3,(H2,26,32).
What are the key properties of 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-but-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146654306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).