3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid

C22H18ClN7O3S — CID 24938321

IUPAC3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1-c1nc(N)nc2c1c(C)nn2-c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C22H18ClN7O3S/c1-12-17(20(23)29(27-12)14-7-4-3-5-8-14)19-18-13(2)28-30(21(18)26-22(24)25-19)15-9-6-10-16(11-15)34(31,32)33/h3-11H,1-2H3,(H2,24,25,26)(H,31,32,33)
InChIKeySXQTZEQISROQPA-UHFFFAOYSA-N
MW495.95 g/mol
LogP3.77
Rot. Bonds4

About 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid

3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid (PubChem CID 24938321) has the molecular formula C22H18ClN7O3S and a molecular weight of 495.95 g/mol. Its IUPAC name is 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid
PubChem CID24938321
Molecular FormulaC22H18ClN7O3S
Molecular Weight495.95 g/mol
Exact Mass495.09
IUPAC Name3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1-c1nc(N)nc2c1c(C)nn2-c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C22H18ClN7O3S/c1-12-17(20(23)29(27-12)14-7-4-3-5-8-14)19-18-13(2)28-30(21(18)26-22(24)25-19)15-9-6-10-16(11-15)34(31,32)33/h3-11H,1-2H3,(H2,24,25,26)(H,31,32,33)
InChIKeySXQTZEQISROQPA-UHFFFAOYSA-N
XLogP3.77
TPSA141.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid?
The IUPAC name of 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid (CID 24938321) is 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid?
The canonical SMILES for 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid is Cc1nn(-c2ccccc2)c(Cl)c1-c1nc(N)nc2c1c(C)nn2-c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid?
The InChIKey is SXQTZEQISROQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O3S/c1-12-17(20(23)29(27-12)14-7-4-3-5-8-14)19-18-13(2)28-30(21(18)26-22(24)25-19)15-9-6-10-16(11-15)34(31,32)33/h3-11H,1-2H3,(H2,24,25,26)(H,31,32,33).
What are the key properties of 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid?
3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid has a molecular weight of 495.95 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 24938321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).