tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C31H34F2N8O7 — CID 138694940

IUPACtert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)OC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc34)c(C(F)F)n2)cc1
InChIInChI=1S/C31H34F2N8O7/c1-18(2)46-30(45)47-28(43)19-6-8-20(9-7-19)41-17-22(24(37-41)25(32)33)35-27(42)21-16-34-40-11-10-23(36-26(21)40)38-12-14-39(15-13-38)29(44)48-31(3,4)5/h6-11,16-18,25H,12-15H2,1-5H3,(H,35,42)
InChIKeyCGARFDOKCDZCCT-UHFFFAOYSA-N
MW668.66 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 138694940) has the molecular formula C31H34F2N8O7 and a molecular weight of 668.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)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-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID138694940
Molecular FormulaC31H34F2N8O7
Molecular Weight668.66 g/mol
Exact Mass668.25
IUPAC Nametert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)OC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc34)c(C(F)F)n2)cc1
InChIInChI=1S/C31H34F2N8O7/c1-18(2)46-30(45)47-28(43)19-6-8-20(9-7-19)41-17-22(24(37-41)25(32)33)35-27(42)21-16-34-40-11-10-23(36-26(21)40)38-12-14-39(15-13-38)29(44)48-31(3,4)5/h6-11,16-18,25H,12-15H2,1-5H3,(H,35,42)
InChIKeyCGARFDOKCDZCCT-UHFFFAOYSA-N
XLogP4.86
TPSA162.49 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.66
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)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-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 138694940) is tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)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-propan-2-yloxycarbonyloxycarbonylphenyl)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-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)OC(=O)OC(=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-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is CGARFDOKCDZCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N8O7/c1-18(2)46-30(45)47-28(43)19-6-8-20(9-7-19)41-17-22(24(37-41)25(32)33)35-27(42)21-16-34-40-11-10-23(36-26(21)40)38-12-14-39(15-13-38)29(44)48-31(3,4)5/h6-11,16-18,25H,12-15H2,1-5H3,(H,35,42).
What are the key properties of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 668.66 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138694940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).