9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

C18H21ClF3N3 — CID 142428710

IUPAC9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCC1CCCc2nc3cc(C4CCC(C(F)(F)F)CC4)nn3c(Cl)c21
InChIInChI=1S/C18H21ClF3N3/c1-10-3-2-4-13-16(10)17(19)25-15(23-13)9-14(24-25)11-5-7-12(8-6-11)18(20,21)22/h9-12H,2-8H2,1H3
InChIKeyFUJYISSMMQMPHY-UHFFFAOYSA-N
MW371.83 g/mol
LogP5.66
Rot. Bonds1

About 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (PubChem CID 142428710) has the molecular formula C18H21ClF3N3 and a molecular weight of 371.83 g/mol. Its IUPAC name is 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
PubChem CID142428710
Molecular FormulaC18H21ClF3N3
Molecular Weight371.83 g/mol
Exact Mass371.14
IUPAC Name9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCC1CCCc2nc3cc(C4CCC(C(F)(F)F)CC4)nn3c(Cl)c21
InChIInChI=1S/C18H21ClF3N3/c1-10-3-2-4-13-16(10)17(19)25-15(23-13)9-14(24-25)11-5-7-12(8-6-11)18(20,21)22/h9-12H,2-8H2,1H3
InChIKeyFUJYISSMMQMPHY-UHFFFAOYSA-N
XLogP5.66
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.83
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The IUPAC name of 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (CID 142428710) is 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.
What is the SMILES notation for 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The canonical SMILES for 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is CC1CCCc2nc3cc(C4CCC(C(F)(F)F)CC4)nn3c(Cl)c21.
What is the InChIKey of 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The InChIKey is FUJYISSMMQMPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3/c1-10-3-2-4-13-16(10)17(19)25-15(23-13)9-14(24-25)11-5-7-12(8-6-11)18(20,21)22/h9-12H,2-8H2,1H3.
What are the key properties of 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline has a molecular weight of 371.83 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is sourced from PubChem (CID 142428710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).