4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide

C99H101BrFN21O11S2 — CID 157265553

About 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide

4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide (PubChem CID 157265553) has the molecular formula C99H101BrFN21O11S2 and a molecular weight of 1924.07 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide.

Molecular Properties

• Compound Name: 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide
• PubChem CID: 157265553
• Molecular Formula: C99H101BrFN21O11S2
• Molecular Weight: 1924.07 g/mol
• Exact Mass: 1921.66
• IUPAC Name: 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide
• SMILES: CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4C)c3)cnn2c1N.CCC1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2C(C)=O)CC1.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.O=S=O
• InChI: InChI=1S/C26H29N5O.C25H23BrFN5O2.C25H26N6O3.C23H23N5O3S.O2S/c1-3-18-9-11-19(12-10-18)24-23(17(2)32)25(27)31-26(29-24)22(15-28-31)20-13-14-30(16-20)21-7-5-4-6-8-21;26-20-22(16-8-6-15(7-9-16)21(27)25(33)34)31-24-18(13-30-32(24)23(20)28)17-10-11-19(29-12-17)14-4-2-1-3-5-14;1-14-5-3-4-6-20(14)30-13-18(11-27-30)19-12-28-31-23(26)21(15(2)32)22(29-24(19)31)16-7-9-17(10-8-16)25(33)34;1-13(29)19-20(14-2-4-15(5-3-14)23(30)31)26-22-18(10-25-28(22)21(19)24)16-6-8-27(11-16)17-7-9-32-12-17;1-3-2/h4-8,13-16,18-19H,3,9-12,27H2,1-2H3;1-5,10-13,15-16,21H,6-9,28H2,(H,33,34);3-6,11-13,16-17H,7-10,26H2,1-2H3,(H,33,34);6-12,14-15H,2-5,24H2,1H3,(H,30,31)
• InChIKey: AXYJZNHMTKNXKQ-UHFFFAOYSA-N
• XLogP: 18.91
• TPSA: 462.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.07
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide?

The IUPAC name of 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide (CID 157265553) is 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide.

What is the SMILES notation for 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide?

The canonical SMILES for 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4C)c3)cnn2c1N.CCC1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2C(C)=O)CC1.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.O=S=O.

What is the InChIKey of 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide?

The InChIKey is AXYJZNHMTKNXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O.C25H23BrFN5O2.C25H26N6O3.C23H23N5O3S.O2S/c1-3-18-9-11-19(12-10-18)24-23(17(2)32)25(27)31-26(29-24)22(15-28-31)20-13-14-30(16-20)21-7-5-4-6-8-21;26-20-22(16-8-6-15(7-9-16)21(27)25(33)34)31-24-18(13-30-32(24)23(20)28)17-10-11-19(29-12-17)14-4-2-1-3-5-14;1-14-5-3-4-6-20(14)30-13-18(11-27-30)19-12-28-31-23(26)21(15(2)32)22(29-24(19)31)16-7-9-17(10-8-16)25(33)34;1-13(29)19-20(14-2-4-15(5-3-14)23(30)31)26-22-18(10-25-28(22)21(19)24)16-6-8-27(11-16)17-7-9-32-12-17;1-3-2/h4-8,13-16,18-19H,3,9-12,27H2,1-2H3;1-5,10-13,15-16,21H,6-9,28H2,(H,33,34);3-6,11-13,16-17H,7-10,26H2,1-2H3,(H,33,34);6-12,14-15H,2-5,24H2,1H3,(H,30,31);.

What are the key properties of 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide?

4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide has a molecular weight of 1924.07 g/mol, XLogP of 18.91, 20 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide is sourced from PubChem (CID 157265553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).