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

C24H27ClF2N4O2 — CID 146422611

IUPAC1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid
SMILESCc1nc2cc(-c3ccc(Cl)cc3)nn2c(N2CCCC(CC(F)F)(C(=O)O)C2)c1C(C)C
InChIInChI=1S/C24H27ClF2N4O2/c1-14(2)21-15(3)28-20-11-18(16-5-7-17(25)8-6-16)29-31(20)22(21)30-10-4-9-24(13-30,23(32)33)12-19(26)27/h5-8,11,14,19H,4,9-10,12-13H2,1-3H3,(H,32,33)
InChIKeyBOOPFQXDRKZVMB-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.81
Rot. Bonds6

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

1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid (PubChem CID 146422611) has the molecular formula C24H27ClF2N4O2 and a molecular weight of 476.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid
PubChem CID146422611
Molecular FormulaC24H27ClF2N4O2
Molecular Weight476.96 g/mol
Exact Mass476.18
IUPAC Name1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid
SMILESCc1nc2cc(-c3ccc(Cl)cc3)nn2c(N2CCCC(CC(F)F)(C(=O)O)C2)c1C(C)C
InChIInChI=1S/C24H27ClF2N4O2/c1-14(2)21-15(3)28-20-11-18(16-5-7-17(25)8-6-16)29-31(20)22(21)30-10-4-9-24(13-30,23(32)33)12-19(26)27/h5-8,11,14,19H,4,9-10,12-13H2,1-3H3,(H,32,33)
InChIKeyBOOPFQXDRKZVMB-UHFFFAOYSA-N
XLogP5.81
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid (CID 146422611) is 1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid is Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(N2CCCC(CC(F)F)(C(=O)O)C2)c1C(C)C.
What is the InChIKey of 1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid?
The InChIKey is BOOPFQXDRKZVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N4O2/c1-14(2)21-15(3)28-20-11-18(16-5-7-17(25)8-6-16)29-31(20)22(21)30-10-4-9-24(13-30,23(32)33)12-19(26)27/h5-8,11,14,19H,4,9-10,12-13H2,1-3H3,(H,32,33).
What are the key properties of 1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid?
1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid has a molecular weight of 476.96 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-(2,2-difluoroethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 146422611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).