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

C18H18F3N5O2 — CID 86342114

IUPAC5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1nc(-c2cnc3cc(OC(F)(F)F)ccc3c2)c(C(N)=O)c1N
InChIInChI=1S/C18H18F3N5O2/c1-17(2,3)26-15(22)13(16(23)27)14(25-26)10-6-9-4-5-11(28-18(19,20)21)7-12(9)24-8-10/h4-8H,22H2,1-3H3,(H2,23,27)
InChIKeyYJMHWCFTOAMRPN-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.43
Rot. Bonds3

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

5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide (PubChem CID 86342114) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide
PubChem CID86342114
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1nc(-c2cnc3cc(OC(F)(F)F)ccc3c2)c(C(N)=O)c1N
InChIInChI=1S/C18H18F3N5O2/c1-17(2,3)26-15(22)13(16(23)27)14(25-26)10-6-9-4-5-11(28-18(19,20)21)7-12(9)24-8-10/h4-8H,22H2,1-3H3,(H2,23,27)
InChIKeyYJMHWCFTOAMRPN-UHFFFAOYSA-N
XLogP3.43
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-tert-butyl-3-[7-(2-methylpropoxy)quinolin-3-yl]pyrazole-4-carboxamide
CID 86342675
5-amino-1-tert-butyl-3-(7-ethylquinolin-3-yl)pyrazole-4-carboxamide
CID 86342112
5-amino-1-tert-butyl-3-(4-hydroxyphenyl)pyrazole-4-carboxamide
CID 135788276
5-amino-3-(2-ethoxyquinolin-6-yl)-1-(4-hydroxy-2-methylbutan-2-yl)pyrazole-4-carboxamide
CID 162648616
7-(trifluoromethoxy)quinoline-3-carbonitrile
CID 143333588
5-amino-1-(cyclopropylmethyl)-3-(6-ethoxynaphthalen-2-yl)pyrazole-4-carboxamide
CID 162644876
ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate
CID 71143405
5-amino-1-(3-hydroxy-2,2-dimethylpropyl)-3-(2-methylquinolin-6-yl)pyrazole-4-carboxamide
CID 121242392
5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;methane
CID 144571814
5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide
CID 123530965
4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061783
methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate
CID 155422745

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide (CID 86342114) is 5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide is CC(C)(C)n1nc(-c2cnc3cc(OC(F)(F)F)ccc3c2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide?
The InChIKey is YJMHWCFTOAMRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-17(2,3)26-15(22)13(16(23)27)14(25-26)10-6-9-4-5-11(28-18(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-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide?
5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-[7-(trifluoromethoxy)quinolin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 86342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).