tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate

C30H34ClF3N8O3 — CID 162378116

IUPACtert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate
SMILESCC(C)n1ncc(Cl)c1-c1cc2n(n1)CCC(=O)N2Cc1ccc(-n2nc(C(F)(F)F)cc2CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H34ClF3N8O3/c1-18(2)41-27(22(31)15-35-41)23-14-25-39(26(43)11-12-40(25)36-23)16-19-7-9-20(10-8-19)42-21(13-24(37-42)30(32,33)34)17-38(6)28(44)45-29(3,4)5/h7-10,13-15,18H,11-12,16-17H2,1-6H3
InChIKeyFHFJLYKIVYYEME-UHFFFAOYSA-N
MW647.10 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate (PubChem CID 162378116) has the molecular formula C30H34ClF3N8O3 and a molecular weight of 647.10 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate
PubChem CID162378116
Molecular FormulaC30H34ClF3N8O3
Molecular Weight647.10 g/mol
Exact Mass646.24
IUPAC Nametert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate
SMILESCC(C)n1ncc(Cl)c1-c1cc2n(n1)CCC(=O)N2Cc1ccc(-n2nc(C(F)(F)F)cc2CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H34ClF3N8O3/c1-18(2)41-27(22(31)15-35-41)23-14-25-39(26(43)11-12-40(25)36-23)16-19-7-9-20(10-8-19)42-21(13-24(37-42)30(32,33)34)17-38(6)28(44)45-29(3,4)5/h7-10,13-15,18H,11-12,16-17H2,1-6H3
InChIKeyFHFJLYKIVYYEME-UHFFFAOYSA-N
XLogP6.49
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.10
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate (CID 162378116) is tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate is CC(C)n1ncc(Cl)c1-c1cc2n(n1)CCC(=O)N2Cc1ccc(-n2nc(C(F)(F)F)cc2CN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate?
The InChIKey is FHFJLYKIVYYEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N8O3/c1-18(2)41-27(22(31)15-35-41)23-14-25-39(26(43)11-12-40(25)36-23)16-19-7-9-20(10-8-19)42-21(13-24(37-42)30(32,33)34)17-38(6)28(44)45-29(3,4)5/h7-10,13-15,18H,11-12,16-17H2,1-6H3.
What are the key properties of tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate has a molecular weight of 647.10 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 162378116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).