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

C25H27BrN6O4S — CID 66583416

IUPACethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H27BrN6O4S/c1-3-36-24(33)25(37(2,34)35)11-9-16(10-12-25)21-20(26)22(27)32-23(30-21)19(14-29-32)17-13-28-31(15-17)18-7-5-4-6-8-18/h4-8,13-16H,3,9-12,27H2,1-2H3
InChIKeyFLGGLUNCKGTRON-UHFFFAOYSA-N
MW587.50 g/mol
LogP3.93
Rot. Bonds6

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

ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate (PubChem CID 66583416) has the molecular formula C25H27BrN6O4S and a molecular weight of 587.50 g/mol. Its IUPAC name is ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
PubChem CID66583416
Molecular FormulaC25H27BrN6O4S
Molecular Weight587.50 g/mol
Exact Mass586.10
IUPAC Nameethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H27BrN6O4S/c1-3-36-24(33)25(37(2,34)35)11-9-16(10-12-25)21-20(26)22(27)32-23(30-21)19(14-29-32)17-13-28-31(15-17)18-7-5-4-6-8-18/h4-8,13-16H,3,9-12,27H2,1-2H3
InChIKeyFLGGLUNCKGTRON-UHFFFAOYSA-N
XLogP3.93
TPSA134.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate (CID 66583416) is ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate is CCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
The InChIKey is FLGGLUNCKGTRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6O4S/c1-3-36-24(33)25(37(2,34)35)11-9-16(10-12-25)21-20(26)22(27)32-23(30-21)19(14-29-32)17-13-28-31(15-17)18-7-5-4-6-8-18/h4-8,13-16H,3,9-12,27H2,1-2H3.
What are the key properties of ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate has a molecular weight of 587.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 66583416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).