7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one

C35H42N6O4 — CID 141371240

IUPAC7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C3=NNC(=O)C3)nc2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2ccnn12
InChIInChI=1S/C35H42N6O4/c1-4-5-10-31-28(19-23-11-16-29(36-21-23)26-8-6-7-9-27(26)30-20-32(42)39-38-30)34(43)40(33-17-18-37-41(31)33)24-12-14-25(15-13-24)45-22-35(2,3)44/h6-9,11,16-18,21,24-25,44H,4-5,10,12-15,19-20,22H2,1-3H3,(H,39,42)
InChIKeyKPAFXJNLPNFQIQ-UHFFFAOYSA-N
MW610.76 g/mol
LogP4.99
Rot. Bonds11

About 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one

7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 141371240) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID141371240
Molecular FormulaC35H42N6O4
Molecular Weight610.76 g/mol
Exact Mass610.33
IUPAC Name7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C3=NNC(=O)C3)nc2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2ccnn12
InChIInChI=1S/C35H42N6O4/c1-4-5-10-31-28(19-23-11-16-29(36-21-23)26-8-6-7-9-27(26)30-20-32(42)39-38-30)34(43)40(33-17-18-37-41(31)33)24-12-14-25(15-13-24)45-22-35(2,3)44/h6-9,11,16-18,21,24-25,44H,4-5,10,12-15,19-20,22H2,1-3H3,(H,39,42)
InChIKeyKPAFXJNLPNFQIQ-UHFFFAOYSA-N
XLogP4.99
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one with MolForge

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Related Compounds

2-[4-[[7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxopyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-fluorophenyl]benzonitrile
CID 67010088
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
7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371135
4-[4-[3-fluoro-2-(fluoromethyl)-2-hydroxypropoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371178
2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide
CID 141371046
4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371273
potassium;hydride;3-[2-[4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173038822
7-butyl-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 59437800
potassium 6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162326177
6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 59437693
4-(oxan-4-yl)-6-[(4-phenylphenyl)methyl]-7-propylpyrazolo[1,5-a]pyrimidin-5-one
CID 150603683
3-[2-[4-[[4-[4-(4-methoxyphenoxy)cyclohexyl]-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136598044

Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one (CID 141371240) is 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one is CCCCc1c(Cc2ccc(-c3ccccc3C3=NNC(=O)C3)nc2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2ccnn12.
What is the InChIKey of 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is KPAFXJNLPNFQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-4-5-10-31-28(19-23-11-16-29(36-21-23)26-8-6-7-9-27(26)30-20-32(42)39-38-30)34(43)40(33-17-18-37-41(31)33)24-12-14-25(15-13-24)45-22-35(2,3)44/h6-9,11,16-18,21,24-25,44H,4-5,10,12-15,19-20,22H2,1-3H3,(H,39,42).
What are the key properties of 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one?
7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 610.76 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-6-[[6-[2-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 141371240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).