5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine

C22H24ClN5 — CID 3818168

IUPAC5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n(-c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)n1
InChIInChI=1S/C22H24ClN5/c1-13-11-14(2)27(25-13)19-12-18(22(4,5)6)24-21-20(15(3)26-28(19)21)16-7-9-17(23)10-8-16/h7-12H,1-6H3
InChIKeyNTUXVLWLCUQAIK-UHFFFAOYSA-N
MW393.92 g/mol
LogP5.46
Rot. Bonds2

About 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine

5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 3818168) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine
PubChem CID3818168
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n(-c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)n1
InChIInChI=1S/C22H24ClN5/c1-13-11-14(2)27(25-13)19-12-18(22(4,5)6)24-21-20(15(3)26-28(19)21)16-7-9-17(23)10-8-16/h7-12H,1-6H3
InChIKeyNTUXVLWLCUQAIK-UHFFFAOYSA-N
XLogP5.46
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine (CID 3818168) is 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine is Cc1cc(C)n(-c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)n1.
What is the InChIKey of 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is NTUXVLWLCUQAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5/c1-13-11-14(2)27(25-13)19-12-18(22(4,5)6)24-21-20(15(3)26-28(19)21)16-7-9-17(23)10-8-16/h7-12H,1-6H3.
What are the key properties of 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine?
5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 393.92 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3818168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).