tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C28H30F2N8O5 — CID 138694880

IUPACtert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc34)c(C(F)F)n2)cc1
InChIInChI=1S/C28H30F2N8O5/c1-28(2,3)43-27(41)36-13-11-35(12-14-36)21-9-10-37-24(33-21)19(15-31-37)25(39)32-20-16-38(34-22(20)23(29)30)18-7-5-17(6-8-18)26(40)42-4/h5-10,15-16,23H,11-14H2,1-4H3,(H,32,39)
InChIKeyQBTQEHWLEUYSOS-UHFFFAOYSA-N
MW596.60 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 138694880) has the molecular formula C28H30F2N8O5 and a molecular weight of 596.60 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID138694880
Molecular FormulaC28H30F2N8O5
Molecular Weight596.60 g/mol
Exact Mass596.23
IUPAC Nametert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc34)c(C(F)F)n2)cc1
InChIInChI=1S/C28H30F2N8O5/c1-28(2,3)43-27(41)36-13-11-35(12-14-36)21-9-10-37-24(33-21)19(15-31-37)25(39)32-20-16-38(34-22(20)23(29)30)18-7-5-17(6-8-18)26(40)42-4/h5-10,15-16,23H,11-14H2,1-4H3,(H,32,39)
InChIKeyQBTQEHWLEUYSOS-UHFFFAOYSA-N
XLogP3.95
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 138694880) is tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is COC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc34)c(C(F)F)n2)cc1.
What is the InChIKey of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is QBTQEHWLEUYSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O5/c1-28(2,3)43-27(41)36-13-11-35(12-14-36)21-9-10-37-24(33-21)19(15-31-37)25(39)32-20-16-38(34-22(20)23(29)30)18-7-5-17(6-8-18)26(40)42-4/h5-10,15-16,23H,11-14H2,1-4H3,(H,32,39).
What are the key properties of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 596.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138694880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).