6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C27H27N3O5 — CID 15958208

IUPAC6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1cccc(COc2ccc(-c3nc4cc(C(=O)O)[nH]n4c(=O)c3C3CCCCC3)cc2)c1
InChIInChI=1S/C27H27N3O5/c1-34-21-9-5-6-17(14-21)16-35-20-12-10-19(11-13-20)25-24(18-7-3-2-4-8-18)26(31)30-23(28-25)15-22(29-30)27(32)33/h5-6,9-15,18,29H,2-4,7-8,16H2,1H3,(H,32,33)
InChIKeyHKVYVEJBBMWOTM-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.02
Rot. Bonds7

About 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 15958208) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID15958208
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1cccc(COc2ccc(-c3nc4cc(C(=O)O)[nH]n4c(=O)c3C3CCCCC3)cc2)c1
InChIInChI=1S/C27H27N3O5/c1-34-21-9-5-6-17(14-21)16-35-20-12-10-19(11-13-20)25-24(18-7-3-2-4-8-18)26(31)30-23(28-25)15-22(29-30)27(32)33/h5-6,9-15,18,29H,2-4,7-8,16H2,1H3,(H,32,33)
InChIKeyHKVYVEJBBMWOTM-UHFFFAOYSA-N
XLogP5.02
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 15958208) is 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is COc1cccc(COc2ccc(-c3nc4cc(C(=O)O)[nH]n4c(=O)c3C3CCCCC3)cc2)c1.
What is the InChIKey of 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is HKVYVEJBBMWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-34-21-9-5-6-17(14-21)16-35-20-12-10-19(11-13-20)25-24(18-7-3-2-4-8-18)26(31)30-23(28-25)15-22(29-30)27(32)33/h5-6,9-15,18,29H,2-4,7-8,16H2,1H3,(H,32,33).
What are the key properties of 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 15958208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).