2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C18H17ClF3N3 — CID 2819685

IUPAC2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)nc2c(Cl)c(-c3ccc(C(C)(C)C)cc3)nn12
InChIInChI=1S/C18H17ClF3N3/c1-10-9-13(18(20,21)22)23-16-14(19)15(24-25(10)16)11-5-7-12(8-6-11)17(2,3)4/h5-9H,1-4H3
InChIKeyNWIGZRXADKYWJG-UHFFFAOYSA-N
MW367.80 g/mol
LogP5.67
Rot. Bonds1

About 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 2819685) has the molecular formula C18H17ClF3N3 and a molecular weight of 367.80 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID2819685
Molecular FormulaC18H17ClF3N3
Molecular Weight367.80 g/mol
Exact Mass367.11
IUPAC Name2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)nc2c(Cl)c(-c3ccc(C(C)(C)C)cc3)nn12
InChIInChI=1S/C18H17ClF3N3/c1-10-9-13(18(20,21)22)23-16-14(19)15(24-25(10)16)11-5-7-12(8-6-11)17(2,3)4/h5-9H,1-4H3
InChIKeyNWIGZRXADKYWJG-UHFFFAOYSA-N
XLogP5.67
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.80
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 2819685) is 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc(C(F)(F)F)nc2c(Cl)c(-c3ccc(C(C)(C)C)cc3)nn12.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is NWIGZRXADKYWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3/c1-10-9-13(18(20,21)22)23-16-14(19)15(24-25(10)16)11-5-7-12(8-6-11)17(2,3)4/h5-9H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 367.80 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-chloro-7-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2819685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).