1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid

C22H24ClFN4O2 — CID 146424048

IUPAC1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
SMILESCCc1c(C)nc2c(F)c(-c3ccc(Cl)cc3)nn2c1N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C22H24ClFN4O2/c1-4-16-13(2)25-19-17(24)18(14-6-8-15(23)9-7-14)26-28(19)20(16)27-11-5-10-22(3,12-27)21(29)30/h6-9H,4-5,10-12H2,1-3H3,(H,29,30)
InChIKeyXGZMBSPRPCBKFZ-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.75
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid

1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 146424048) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
PubChem CID146424048
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC Name1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
SMILESCCc1c(C)nc2c(F)c(-c3ccc(Cl)cc3)nn2c1N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C22H24ClFN4O2/c1-4-16-13(2)25-19-17(24)18(14-6-8-15(23)9-7-14)26-28(19)20(16)27-11-5-10-22(3,12-27)21(29)30/h6-9H,4-5,10-12H2,1-3H3,(H,29,30)
InChIKeyXGZMBSPRPCBKFZ-UHFFFAOYSA-N
XLogP4.75
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.75
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)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid (CID 146424048) is 1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid is CCc1c(C)nc2c(F)c(-c3ccc(Cl)cc3)nn2c1N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is XGZMBSPRPCBKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-4-16-13(2)25-19-17(24)18(14-6-8-15(23)9-7-14)26-28(19)20(16)27-11-5-10-22(3,12-27)21(29)30/h6-9H,4-5,10-12H2,1-3H3,(H,29,30).
What are the key properties of 1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 430.91 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 146424048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).