tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

C18H20F6N6O6 — CID 158316494

IUPACtert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1nc(C(N)=O)cc1C(F)(F)F.NC(=O)c1cc(C(F)(F)F)n(CC(=O)O)n1
InChIInChI=1S/C11H14F3N3O3.C7H6F3N3O3/c1-10(2,3)20-8(18)5-17-7(11(12,13)14)4-6(16-17)9(15)19;8-7(9,10)4-1-3(6(11)16)12-13(4)2-5(14)15/h4H,5H2,1-3H3,(H2,15,19);1H,2H2,(H2,11,16)(H,14,15)
InChIKeyGOHZWCOOICPXCL-UHFFFAOYSA-N
MW530.38 g/mol
LogP1.43
Rot. Bonds6

About tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 158316494) has the molecular formula C18H20F6N6O6 and a molecular weight of 530.38 g/mol. Its IUPAC name is tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID158316494
Molecular FormulaC18H20F6N6O6
Molecular Weight530.38 g/mol
Exact Mass530.13
IUPAC Nametert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1nc(C(N)=O)cc1C(F)(F)F.NC(=O)c1cc(C(F)(F)F)n(CC(=O)O)n1
InChIInChI=1S/C11H14F3N3O3.C7H6F3N3O3/c1-10(2,3)20-8(18)5-17-7(11(12,13)14)4-6(16-17)9(15)19;8-7(9,10)4-1-3(6(11)16)12-13(4)2-5(14)15/h4H,5H2,1-3H3,(H2,15,19);1H,2H2,(H2,11,16)(H,14,15)
InChIKeyGOHZWCOOICPXCL-UHFFFAOYSA-N
XLogP1.43
TPSA185.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 79872710
tert-butyl 2-(5-fluoro-3-methylpyrazol-1-yl)acetate
CID 135396663
tert-butyl 2-(3,4-dichloro-6-oxopyridazin-1-yl)acetate
CID 164914330
tert-butyl 2-(3-iodo-5-methylpyrazol-1-yl)acetate
CID 135395562
tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate
CID 135397508
tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 164905846
tert-butyl 2-(3-carbamoyl-5-pyrrolidin-1-ylindazol-1-yl)acetate
CID 142496039
tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 156507155
tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate
CID 134163721
tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
CID 129217032
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
CID 155977865
tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate
CID 178100346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 158316494) is tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is CC(C)(C)OC(=O)Cn1nc(C(N)=O)cc1C(F)(F)F.NC(=O)c1cc(C(F)(F)F)n(CC(=O)O)n1.
What is the InChIKey of tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is GOHZWCOOICPXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3.C7H6F3N3O3/c1-10(2,3)20-8(18)5-17-7(11(12,13)14)4-6(16-17)9(15)19;8-7(9,10)4-1-3(6(11)16)12-13(4)2-5(14)15/h4H,5H2,1-3H3,(H2,15,19);1H,2H2,(H2,11,16)(H,14,15).
What are the key properties of tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 530.38 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetate;2-[3-carbamoyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 158316494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).