tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C35H34F3IN8O4 — CID 160843075

IUPACtert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccccc2)nc2c(C(F)(F)F)cnn12.CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)nc2c(I)cnn12
InChIInChI=1S/C18H17F3N4O2.C17H17IN4O2/c1-17(2,3)27-16(26)24-14-9-13(11-7-5-4-6-8-11)23-15-12(18(19,20)21)10-22-25(14)15;1-17(2,3)24-16(23)21-14-9-13(11-7-5-4-6-8-11)20-15-12(18)10-19-22(14)15/h4-10H,1-3H3,(H,24,26);4-10H,1-3H3,(H,21,23)
InChIKeySIHAVTNECJOYJU-UHFFFAOYSA-N
MW814.61 g/mol
LogP9.11
Rot. Bonds4

About tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 160843075) has the molecular formula C35H34F3IN8O4 and a molecular weight of 814.61 g/mol. Its IUPAC name is tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID160843075
Molecular FormulaC35H34F3IN8O4
Molecular Weight814.61 g/mol
Exact Mass814.17
IUPAC Nametert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccccc2)nc2c(C(F)(F)F)cnn12.CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)nc2c(I)cnn12
InChIInChI=1S/C18H17F3N4O2.C17H17IN4O2/c1-17(2,3)27-16(26)24-14-9-13(11-7-5-4-6-8-11)23-15-12(18(19,20)21)10-22-25(14)15;1-17(2,3)24-16(23)21-14-9-13(11-7-5-4-6-8-11)20-15-12(18)10-19-22(14)15/h4-10H,1-3H3,(H,24,26);4-10H,1-3H3,(H,21,23)
InChIKeySIHAVTNECJOYJU-UHFFFAOYSA-N
XLogP9.11
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.61
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 160843075) is tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)nc2c(C(F)(F)F)cnn12.CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)nc2c(I)cnn12.
What is the InChIKey of tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is SIHAVTNECJOYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2.C17H17IN4O2/c1-17(2,3)27-16(26)24-14-9-13(11-7-5-4-6-8-11)23-15-12(18(19,20)21)10-22-25(14)15;1-17(2,3)24-16(23)21-14-9-13(11-7-5-4-6-8-11)20-15-12(18)10-19-22(14)15/h4-10H,1-3H3,(H,24,26);4-10H,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 814.61 g/mol, XLogP of 9.11, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 160843075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).