4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C19H18BrFN4O2 — CID 91045020

IUPAC4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cncc(F)c3)cnn12
InChIInChI=1S/C19H18BrFN4O2/c1-10-16(20)17(11-2-4-12(5-3-11)19(26)27)24-18-15(9-23-25(10)18)13-6-14(21)8-22-7-13/h6-9,11-12H,2-5H2,1H3,(H,26,27)
InChIKeyMKHQZLPFLYIHGC-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.36
Rot. Bonds3

About 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 91045020) has the molecular formula C19H18BrFN4O2 and a molecular weight of 433.28 g/mol. Its IUPAC name is 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID91045020
Molecular FormulaC19H18BrFN4O2
Molecular Weight433.28 g/mol
Exact Mass432.06
IUPAC Name4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cncc(F)c3)cnn12
InChIInChI=1S/C19H18BrFN4O2/c1-10-16(20)17(11-2-4-12(5-3-11)19(26)27)24-18-15(9-23-25(10)18)13-6-14(21)8-22-7-13/h6-9,11-12H,2-5H2,1H3,(H,26,27)
InChIKeyMKHQZLPFLYIHGC-UHFFFAOYSA-N
XLogP4.36
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 91045020) is 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Cc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cncc(F)c3)cnn12.
What is the InChIKey of 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MKHQZLPFLYIHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O2/c1-10-16(20)17(11-2-4-12(5-3-11)19(26)27)24-18-15(9-23-25(10)18)13-6-14(21)8-22-7-13/h6-9,11-12H,2-5H2,1H3,(H,26,27).
What are the key properties of 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 433.28 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-3-(5-fluoro-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91045020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).