3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one

C35H40FN5O4 — CID 141371176

IUPAC3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2c(F)cnn12
InChIInChI=1S/C35H40FN5O4/c1-4-8-31-28(18-22-11-16-26(23-9-6-5-7-10-23)27(17-22)30-19-32(42)39-38-30)34(43)40(33-29(36)20-37-41(31)33)24-12-14-25(15-13-24)45-21-35(2,3)44/h5-7,9-11,16-17,20,24-25,44H,4,8,12-15,18-19,21H2,1-3H3,(H,39,42)
InChIKeyCAXQPCLHGXUGDJ-UHFFFAOYSA-N
MW613.73 g/mol
LogP5.34
Rot. Bonds10

About 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one

3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 141371176) has the molecular formula C35H40FN5O4 and a molecular weight of 613.73 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
PubChem CID141371176
Molecular FormulaC35H40FN5O4
Molecular Weight613.73 g/mol
Exact Mass613.31
IUPAC Name3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2c(F)cnn12
InChIInChI=1S/C35H40FN5O4/c1-4-8-31-28(18-22-11-16-26(23-9-6-5-7-10-23)27(17-22)30-19-32(42)39-38-30)34(43)40(33-29(36)20-37-41(31)33)24-12-14-25(15-13-24)45-21-35(2,3)44/h5-7,9-11,16-17,20,24-25,44H,4,8,12-15,18-19,21H2,1-3H3,(H,39,42)
InChIKeyCAXQPCLHGXUGDJ-UHFFFAOYSA-N
XLogP5.34
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one (CID 141371176) is 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one is CCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2c(F)cnn12.
What is the InChIKey of 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is CAXQPCLHGXUGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O4/c1-4-8-31-28(18-22-11-16-26(23-9-6-5-7-10-23)27(17-22)30-19-32(42)39-38-30)34(43)40(33-29(36)20-37-41(31)33)24-12-14-25(15-13-24)45-21-35(2,3)44/h5-7,9-11,16-17,20,24-25,44H,4,8,12-15,18-19,21H2,1-3H3,(H,39,42).
What are the key properties of 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one?
3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 613.73 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 141371176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).