4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid

C23H23BrN6O4S — CID 66584458

IUPAC4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H23BrN6O4S/c1-35(33,34)23(22(31)32)9-7-14(8-10-23)19-18(24)20(25)30-21(28-19)17(12-27-30)15-11-26-29(13-15)16-5-3-2-4-6-16/h2-6,11-14H,7-10,25H2,1H3,(H,31,32)
InChIKeySJZFICSMEVYHLC-UHFFFAOYSA-N
MW559.45 g/mol
LogP3.45
Rot. Bonds5

About 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid (PubChem CID 66584458) has the molecular formula C23H23BrN6O4S and a molecular weight of 559.45 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid
PubChem CID66584458
Molecular FormulaC23H23BrN6O4S
Molecular Weight559.45 g/mol
Exact Mass558.07
IUPAC Name4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H23BrN6O4S/c1-35(33,34)23(22(31)32)9-7-14(8-10-23)19-18(24)20(25)30-21(28-19)17(12-27-30)15-11-26-29(13-15)16-5-3-2-4-6-16/h2-6,11-14H,7-10,25H2,1H3,(H,31,32)
InChIKeySJZFICSMEVYHLC-UHFFFAOYSA-N
XLogP3.45
TPSA145.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid (CID 66584458) is 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid is CS(=O)(=O)C1(C(=O)O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid?
The InChIKey is SJZFICSMEVYHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O4S/c1-35(33,34)23(22(31)32)9-7-14(8-10-23)19-18(24)20(25)30-21(28-19)17(12-27-30)15-11-26-29(13-15)16-5-3-2-4-6-16/h2-6,11-14H,7-10,25H2,1H3,(H,31,32).
What are the key properties of 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid has a molecular weight of 559.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66584458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).