[6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol

C26H29N3O2 — CID 142837939

IUPAC[6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol
SMILESOCc1cnn2c(C3CCCCC3)c(-c3ccc(OCC4=CC=CCC4)cc3)cnc12
InChIInChI=1S/C26H29N3O2/c30-17-22-15-28-29-25(21-9-5-2-6-10-21)24(16-27-26(22)29)20-11-13-23(14-12-20)31-18-19-7-3-1-4-8-19/h1,3,7,11-16,21,30H,2,4-6,8-10,17-18H2
InChIKeyJIRWGAFRRCFXIB-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.59
Rot. Bonds6

About [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol

[6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol (PubChem CID 142837939) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol.

Molecular Properties

Compound Name[6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol
PubChem CID142837939
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name[6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol
SMILESOCc1cnn2c(C3CCCCC3)c(-c3ccc(OCC4=CC=CCC4)cc3)cnc12
InChIInChI=1S/C26H29N3O2/c30-17-22-15-28-29-25(21-9-5-2-6-10-21)24(16-27-26(22)29)20-11-13-23(14-12-20)31-18-19-7-3-1-4-8-19/h1,3,7,11-16,21,30H,2,4-6,8-10,17-18H2
InChIKeyJIRWGAFRRCFXIB-UHFFFAOYSA-N
XLogP5.59
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol?
The IUPAC name of [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol (CID 142837939) is [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol.
What is the SMILES notation for [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol?
The canonical SMILES for [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol is OCc1cnn2c(C3CCCCC3)c(-c3ccc(OCC4=CC=CCC4)cc3)cnc12.
What is the InChIKey of [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol?
The InChIKey is JIRWGAFRRCFXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c30-17-22-15-28-29-25(21-9-5-2-6-10-21)24(16-27-26(22)29)20-11-13-23(14-12-20)31-18-19-7-3-1-4-8-19/h1,3,7,11-16,21,30H,2,4-6,8-10,17-18H2.
What are the key properties of [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol?
[6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol has a molecular weight of 415.54 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl]methanol is sourced from PubChem (CID 142837939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).