tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane

C23H31F3N6O3 — CID 163301551

IUPACtert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane
SMILESCC.Cc1cnn2cc(-c3cnn(C(F)(F)F)c3)nc(OC3(C)CC(NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C21H25F3N6O3.C2H6/c1-12-8-25-29-11-15(13-9-26-30(10-13)21(22,23)24)28-17(16(12)29)32-20(5)6-14(7-20)27-18(31)33-19(2,3)4;1-2/h8-11,14H,6-7H2,1-5H3,(H,27,31);1-2H3
InChIKeyKTIKIXWUMMYOLA-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane

tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane (PubChem CID 163301551) has the molecular formula C23H31F3N6O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane
PubChem CID163301551
Molecular FormulaC23H31F3N6O3
Molecular Weight496.53 g/mol
Exact Mass496.24
IUPAC Nametert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane
SMILESCC.Cc1cnn2cc(-c3cnn(C(F)(F)F)c3)nc(OC3(C)CC(NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C21H25F3N6O3.C2H6/c1-12-8-25-29-11-15(13-9-26-30(10-13)21(22,23)24)28-17(16(12)29)32-20(5)6-14(7-20)27-18(31)33-19(2,3)4;1-2/h8-11,14H,6-7H2,1-5H3,(H,27,31);1-2H3
InChIKeyKTIKIXWUMMYOLA-UHFFFAOYSA-N
XLogP5.23
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[4-[1-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]oxypyrazolo[1,5-a]pyrazin-6-yl]pyrazole-1-carboxylate
CID 163302104
N-[3-[3-cyclopropyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-3-methylcyclobutyl]-N-methylprop-2-enamide
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CID 155092613
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tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
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N,3-dimethyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutan-1-amine;2,2,2-trifluoroacetic acid
CID 175743593
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane (CID 163301551) is tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane is CC.Cc1cnn2cc(-c3cnn(C(F)(F)F)c3)nc(OC3(C)CC(NC(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane?
The InChIKey is KTIKIXWUMMYOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3.C2H6/c1-12-8-25-29-11-15(13-9-26-30(10-13)21(22,23)24)28-17(16(12)29)32-20(5)6-14(7-20)27-18(31)33-19(2,3)4;1-2/h8-11,14H,6-7H2,1-5H3,(H,27,31);1-2H3.
What are the key properties of tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane?
tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane has a molecular weight of 496.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-3-[3-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]carbamate;ethane is sourced from PubChem (CID 163301551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).