4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one

C23H21FN4O2 — CID 90816696

IUPAC4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1c(CO)c(C2CCC(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C23H21FN4O2/c1-13-20(12-29)22(14-2-5-18(30)6-3-14)27-23-19(11-26-28(13)23)16-8-15-9-17(24)4-7-21(15)25-10-16/h4,7-11,14,29H,2-3,5-6,12H2,1H3
InChIKeyIFSCLMKTUZHZHW-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.11
Rot. Bonds3

About 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one

4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one (PubChem CID 90816696) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one
PubChem CID90816696
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1c(CO)c(C2CCC(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C23H21FN4O2/c1-13-20(12-29)22(14-2-5-18(30)6-3-14)27-23-19(11-26-28(13)23)16-8-15-9-17(24)4-7-21(15)25-10-16/h4,7-11,14,29H,2-3,5-6,12H2,1H3
InChIKeyIFSCLMKTUZHZHW-UHFFFAOYSA-N
XLogP4.11
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one (CID 90816696) is 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one is Cc1c(CO)c(C2CCC(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is IFSCLMKTUZHZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-13-20(12-29)22(14-2-5-18(30)6-3-14)27-23-19(11-26-28(13)23)16-8-15-9-17(24)4-7-21(15)25-10-16/h4,7-11,14,29H,2-3,5-6,12H2,1H3.
What are the key properties of 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one?
4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 404.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-fluoroquinolin-3-yl)-6-(hydroxymethyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 90816696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).