1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid

C25H30Cl2N4O2 — CID 146424127

IUPAC1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid
SMILESCc1nc2cc(-c3ccc(Cl)cc3Cl)nn2c(N2CCCC(C(=O)O)(C(C)C)C2)c1C(C)C
InChIInChI=1S/C25H30Cl2N4O2/c1-14(2)22-16(5)28-21-12-20(18-8-7-17(26)11-19(18)27)29-31(21)23(22)30-10-6-9-25(13-30,15(3)4)24(32)33/h7-8,11-12,14-15H,6,9-10,13H2,1-5H3,(H,32,33)
InChIKeyUEUVXIIXZDYJFA-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.46
Rot. Bonds5

About 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid

1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid (PubChem CID 146424127) has the molecular formula C25H30Cl2N4O2 and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid
PubChem CID146424127
Molecular FormulaC25H30Cl2N4O2
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid
SMILESCc1nc2cc(-c3ccc(Cl)cc3Cl)nn2c(N2CCCC(C(=O)O)(C(C)C)C2)c1C(C)C
InChIInChI=1S/C25H30Cl2N4O2/c1-14(2)22-16(5)28-21-12-20(18-8-7-17(26)11-19(18)27)29-31(21)23(22)30-10-6-9-25(13-30,15(3)4)24(32)33/h7-8,11-12,14-15H,6,9-10,13H2,1-5H3,(H,32,33)
InChIKeyUEUVXIIXZDYJFA-UHFFFAOYSA-N
XLogP6.46
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid (CID 146424127) is 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid is Cc1nc2cc(-c3ccc(Cl)cc3Cl)nn2c(N2CCCC(C(=O)O)(C(C)C)C2)c1C(C)C.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid?
The InChIKey is UEUVXIIXZDYJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O2/c1-14(2)22-16(5)28-21-12-20(18-8-7-17(26)11-19(18)27)29-31(21)23(22)30-10-6-9-25(13-30,15(3)4)24(32)33/h7-8,11-12,14-15H,6,9-10,13H2,1-5H3,(H,32,33).
What are the key properties of 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid?
1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid has a molecular weight of 489.45 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-propan-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 146424127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).