3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C30H21Br2ClN8 — CID 158192871

IUPAC3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12.Clc1cc(-c2ccccc2)nc2c(Br)cnn12
InChIInChI=1S/C18H14BrN5.C12H7BrClN3/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14;13-9-7-15-17-11(14)6-10(16-12(9)17)8-4-2-1-3-5-8/h1-10,12,21H,11H2;1-7H
InChIKeyFZZCSUHOIVRKHK-UHFFFAOYSA-N
MW688.82 g/mol
LogP7.98
Rot. Bonds5

About 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158192871) has the molecular formula C30H21Br2ClN8 and a molecular weight of 688.82 g/mol. Its IUPAC name is 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID158192871
Molecular FormulaC30H21Br2ClN8
Molecular Weight688.82 g/mol
Exact Mass685.99
IUPAC Name3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12.Clc1cc(-c2ccccc2)nc2c(Br)cnn12
InChIInChI=1S/C18H14BrN5.C12H7BrClN3/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14;13-9-7-15-17-11(14)6-10(16-12(9)17)8-4-2-1-3-5-8/h1-10,12,21H,11H2;1-7H
InChIKeyFZZCSUHOIVRKHK-UHFFFAOYSA-N
XLogP7.98
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-bromo-5-chloro-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 176916956
3-bromo-5-(2-bromophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066638
N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 142871130
1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone
CID 58828967
3-bromo-N-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 118131950
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
3-methanimidoyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 136623427
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-chlorobenzenesulfonamide
CID 21068263
3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 143441130
3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067197
2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871354
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 158192871) is 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12.Clc1cc(-c2ccccc2)nc2c(Br)cnn12.
What is the InChIKey of 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FZZCSUHOIVRKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5.C12H7BrClN3/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14;13-9-7-15-17-11(14)6-10(16-12(9)17)8-4-2-1-3-5-8/h1-10,12,21H,11H2;1-7H.
What are the key properties of 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 688.82 g/mol, XLogP of 7.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158192871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).