3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate

C34H27Br2ClN8O2 — CID 158362482

IUPAC3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cccnc1)c1cc(-c2ccccc2)nc2c(Br)cnn12.Clc1cc(-c2ccccc2)nc2c(Br)cnn12
InChIInChI=1S/C22H20BrN5O2.C12H7BrClN3/c1-22(2,3)30-21(29)27(16-10-7-11-24-13-16)19-12-18(15-8-5-4-6-9-15)26-20-17(23)14-25-28(19)20;13-9-7-15-17-11(14)6-10(16-12(9)17)8-4-2-1-3-5-8/h4-14H,1-3H3;1-7H
InChIKeyGTQGWMCIAYWANC-UHFFFAOYSA-N
MW774.91 g/mol
LogP9.44
Rot. Bonds4

About 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate

3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate (PubChem CID 158362482) has the molecular formula C34H27Br2ClN8O2 and a molecular weight of 774.91 g/mol. Its IUPAC name is 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate.

Molecular Properties

Compound Name3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate
PubChem CID158362482
Molecular FormulaC34H27Br2ClN8O2
Molecular Weight774.91 g/mol
Exact Mass772.03
IUPAC Name3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cccnc1)c1cc(-c2ccccc2)nc2c(Br)cnn12.Clc1cc(-c2ccccc2)nc2c(Br)cnn12
InChIInChI=1S/C22H20BrN5O2.C12H7BrClN3/c1-22(2,3)30-21(29)27(16-10-7-11-24-13-16)19-12-18(15-8-5-4-6-9-15)26-20-17(23)14-25-28(19)20;13-9-7-15-17-11(14)6-10(16-12(9)17)8-4-2-1-3-5-8/h4-14H,1-3H3;1-7H
InChIKeyGTQGWMCIAYWANC-UHFFFAOYSA-N
XLogP9.44
TPSA102.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
CID 135156530
US9815842, Example 119
CID 129099942
1-(6-Chloro-2-phenylimidazo[1,2-b]pyridazin-3-yl)-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)urea
CID 117968567
US10023570, Example 337
CID 124200065
US10023570, Example 325
CID 124200115
Tert-butyl 4-[6-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 176216255
Tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 10323750
5-{7-(2-chloro-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816915
tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 21068475
tert-butyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
CID 21068490
tert-butyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate
CID 23541206
tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 23548222

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate?
The IUPAC name of 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate (CID 158362482) is 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate.
What is the SMILES notation for 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate?
The canonical SMILES for 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate is CC(C)(C)OC(=O)N(c1cccnc1)c1cc(-c2ccccc2)nc2c(Br)cnn12.Clc1cc(-c2ccccc2)nc2c(Br)cnn12.
What is the InChIKey of 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate?
The InChIKey is GTQGWMCIAYWANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2.C12H7BrClN3/c1-22(2,3)30-21(29)27(16-10-7-11-24-13-16)19-12-18(15-8-5-4-6-9-15)26-20-17(23)14-25-28(19)20;13-9-7-15-17-11(14)6-10(16-12(9)17)8-4-2-1-3-5-8/h4-14H,1-3H3;1-7H.
What are the key properties of 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate?
3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate has a molecular weight of 774.91 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;tert-butyl N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-pyridin-3-ylcarbamate is sourced from PubChem (CID 158362482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).