7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine

C14H11ClF3N3 — CID 147075834

IUPAC7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESCC1(c2cc(Cl)n3nccc3n2)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C14H11ClF3N3/c1-13(5-2-3-9(8-13)14(16,17)18)10-7-11(15)21-12(20-10)4-6-19-21/h2-4,6-8H,5H2,1H3
InChIKeyBFYCTILTUPMJIN-UHFFFAOYSA-N
MW313.71 g/mol
LogP4.09
Rot. Bonds1

About 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine

7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 147075834) has the molecular formula C14H11ClF3N3 and a molecular weight of 313.71 g/mol. Its IUPAC name is 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID147075834
Molecular FormulaC14H11ClF3N3
Molecular Weight313.71 g/mol
Exact Mass313.06
IUPAC Name7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESCC1(c2cc(Cl)n3nccc3n2)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C14H11ClF3N3/c1-13(5-2-3-9(8-13)14(16,17)18)10-7-11(15)21-12(20-10)4-6-19-21/h2-4,6-8H,5H2,1H3
InChIKeyBFYCTILTUPMJIN-UHFFFAOYSA-N
XLogP4.09
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine (CID 147075834) is 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine is CC1(c2cc(Cl)n3nccc3n2)C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is BFYCTILTUPMJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3/c1-13(5-2-3-9(8-13)14(16,17)18)10-7-11(15)21-12(20-10)4-6-19-21/h2-4,6-8H,5H2,1H3.
What are the key properties of 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine?
7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 313.71 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 147075834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).