3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H12Br2N6O2 — CID 19462295

IUPAC3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1nn2cccnc2c1Br
InChIInChI=1S/C17H12Br2N6O2/c18-11-2-4-13(5-3-11)27-10-24-9-12(8-21-24)22-17(26)15-14(19)16-20-6-1-7-25(16)23-15/h1-9H,10H2,(H,22,26)
InChIKeyVLWICBFTGGEPKN-UHFFFAOYSA-N
MW492.13 g/mol
LogP3.74
Rot. Bonds5

About 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19462295) has the molecular formula C17H12Br2N6O2 and a molecular weight of 492.13 g/mol. Its IUPAC name is 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19462295
Molecular FormulaC17H12Br2N6O2
Molecular Weight492.13 g/mol
Exact Mass489.94
IUPAC Name3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1nn2cccnc2c1Br
InChIInChI=1S/C17H12Br2N6O2/c18-11-2-4-13(5-3-11)27-10-24-9-12(8-21-24)22-17(26)15-14(19)16-20-6-1-7-25(16)23-15/h1-9H,10H2,(H,22,26)
InChIKeyVLWICBFTGGEPKN-UHFFFAOYSA-N
XLogP3.74
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.13
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266332
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271887
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280381
4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500333
1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19404021
1-[(4-bromophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272527
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276356
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271579
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277281
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19408864
3-bromo-N-octadecylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462073
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 19262899

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19462295) is 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1nn2cccnc2c1Br.
What is the InChIKey of 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VLWICBFTGGEPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N6O2/c18-11-2-4-13(5-3-11)27-10-24-9-12(8-21-24)22-17(26)15-14(19)16-20-6-1-7-25(16)23-15/h1-9H,10H2,(H,22,26).
What are the key properties of 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 492.13 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19462295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).