methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

C23H27ClFN3O2 — CID 67258428

IUPACmethyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc(Cl)cc1F
InChIInChI=1S/C23H27ClFN3O2/c1-7-8-16(22(29)30-6)20-13(2)26-19-12-18(23(3,4)5)27-28(19)21(20)15-10-9-14(24)11-17(15)25/h9-12,16H,7-8H2,1-6H3
InChIKeyBFWQWDKJFRWADW-UHFFFAOYSA-N
MW431.94 g/mol
LogP5.85
Rot. Bonds5

About methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (PubChem CID 67258428) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
PubChem CID67258428
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Namemethyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc(Cl)cc1F
InChIInChI=1S/C23H27ClFN3O2/c1-7-8-16(22(29)30-6)20-13(2)26-19-12-18(23(3,4)5)27-28(19)21(20)15-10-9-14(24)11-17(15)25/h9-12,16H,7-8H2,1-6H3
InChIKeyBFWQWDKJFRWADW-UHFFFAOYSA-N
XLogP5.85
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate with MolForge

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Related Compounds

1-(4-Chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 129147662
Ethyl (2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 686632
Ethyl [3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 1166350
Ethyl 3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 4400062
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66963512
Ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate
CID 66963969
2-Methoxyethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66963996
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate
CID 66964044
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-pyridin-3-ylpropanoate
CID 66964159
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate
CID 66964599
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(4-methylphenyl)propanoate
CID 66964600
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate
CID 66964621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The IUPAC name of methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (CID 67258428) is methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.
What is the SMILES notation for methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The canonical SMILES for methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is CCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc(Cl)cc1F.
What is the InChIKey of methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The InChIKey is BFWQWDKJFRWADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O2/c1-7-8-16(22(29)30-6)20-13(2)26-19-12-18(23(3,4)5)27-28(19)21(20)15-10-9-14(24)11-17(15)25/h9-12,16H,7-8H2,1-6H3.
What are the key properties of methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate has a molecular weight of 431.94 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-tert-butyl-7-(4-chloro-2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is sourced from PubChem (CID 67258428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).