5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide

C18H18F3N5O — CID 86342110

IUPAC5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1nc(-c2cnc3cc(C(F)(F)F)ccc3c2)c(C(N)=O)c1N
InChIInChI=1S/C18H18F3N5O/c1-17(2,3)26-15(22)13(16(23)27)14(25-26)10-6-9-4-5-11(18(19,20)21)7-12(9)24-8-10/h4-8H,22H2,1-3H3,(H2,23,27)
InChIKeyNWHSGEQUBWPLBD-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.55
Rot. Bonds2

About 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide

5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide (PubChem CID 86342110) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide
PubChem CID86342110
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1nc(-c2cnc3cc(C(F)(F)F)ccc3c2)c(C(N)=O)c1N
InChIInChI=1S/C18H18F3N5O/c1-17(2,3)26-15(22)13(16(23)27)14(25-26)10-6-9-4-5-11(18(19,20)21)7-12(9)24-8-10/h4-8H,22H2,1-3H3,(H2,23,27)
InChIKeyNWHSGEQUBWPLBD-UHFFFAOYSA-N
XLogP3.55
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide (CID 86342110) is 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide is CC(C)(C)n1nc(-c2cnc3cc(C(F)(F)F)ccc3c2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide?
The InChIKey is NWHSGEQUBWPLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-17(2,3)26-15(22)13(16(23)27)14(25-26)10-6-9-4-5-11(18(19,20)21)7-12(9)24-8-10/h4-8H,22H2,1-3H3,(H2,23,27).
What are the key properties of 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide?
5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide has a molecular weight of 377.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-[7-(trifluoromethyl)quinolin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 86342110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).