6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H17Br2N5O2 — CID 55736270

IUPAC6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C18H17Br2N5O2/c1-9-12(10(2)25-18(23-9)13(8-22-25)17(21)27)4-6-16(26)24-15-5-3-11(19)7-14(15)20/h3,5,7-8H,4,6H2,1-2H3,(H2,21,27)(H,24,26)
InChIKeyGSKNKHUJNWCAFD-UHFFFAOYSA-N
MW495.18 g/mol
LogP3.54
Rot. Bonds5

About 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 55736270) has the molecular formula C18H17Br2N5O2 and a molecular weight of 495.18 g/mol. Its IUPAC name is 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID55736270
Molecular FormulaC18H17Br2N5O2
Molecular Weight495.18 g/mol
Exact Mass492.97
IUPAC Name6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C18H17Br2N5O2/c1-9-12(10(2)25-18(23-9)13(8-22-25)17(21)27)4-6-16(26)24-15-5-3-11(19)7-14(15)20/h3,5,7-8H,4,6H2,1-2H3,(H2,21,27)(H,24,26)
InChIKeyGSKNKHUJNWCAFD-UHFFFAOYSA-N
XLogP3.54
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.18
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55737352
6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736269
5,7-dimethyl-6-[3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56797134
6-[3-(2,6-difluoroanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 52621976
5,7-dimethyl-6-[3-[4-(3-methylbutanoylamino)anilino]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166434882
6-[3-[5-(dimethylsulfamoyl)-2-methylanilino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736302
6-[3-(4-methoxy-3-methylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 87032399
5,7-dimethyl-6-[3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55872175
6-[3-[[1-(3-bromophenyl)cyclobutyl]amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55982322
6-[3-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55871172
6-[3-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55875856
6-[3-[[1-(3-bromophenyl)cyclobutyl]methylamino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55975365

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 55736270) is 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1ccc(Br)cc1Br.
What is the InChIKey of 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GSKNKHUJNWCAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2N5O2/c1-9-12(10(2)25-18(23-9)13(8-22-25)17(21)27)4-6-16(26)24-15-5-3-11(19)7-14(15)20/h3,5,7-8H,4,6H2,1-2H3,(H2,21,27)(H,24,26).
What are the key properties of 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 495.18 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 55736270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).