3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide

C26H27FN4O5 — CID 53030585

IUPAC3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide
SMILESCOc1cc(-c2cc3n(C)c(C)c(CCC(=O)Nc4ccccc4F)c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C26H27FN4O5/c1-15-17(10-11-23(32)28-19-9-7-6-8-18(19)27)26(33)31-24(30(15)2)14-20(29-31)16-12-21(34-3)25(36-5)22(13-16)35-4/h6-9,12-14H,10-11H2,1-5H3,(H,28,32)
InChIKeyPTBIAVFCOWVNCP-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.74
Rot. Bonds8

About 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide

3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 53030585) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide
PubChem CID53030585
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide
SMILESCOc1cc(-c2cc3n(C)c(C)c(CCC(=O)Nc4ccccc4F)c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C26H27FN4O5/c1-15-17(10-11-23(32)28-19-9-7-6-8-18(19)27)26(33)31-24(30(15)2)14-20(29-31)16-12-21(34-3)25(36-5)22(13-16)35-4/h6-9,12-14H,10-11H2,1-5H3,(H,28,32)
InChIKeyPTBIAVFCOWVNCP-UHFFFAOYSA-N
XLogP3.74
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-fluorophenyl)-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53030469
3-[2-(3,4-dimethoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 53030581
3-[2-(3,4-dimethoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-dimethylphenyl)propanamide
CID 53093282
N-(2,5-dimethylphenyl)-3-[2-(2-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093229
3-[2-(2-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 53030448
N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093243
N-(2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2710290
N-(3,4-difluorophenyl)-3-[4,5-dimethyl-2-(2-methylphenyl)-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093256
N-(2-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3750282
N-(3-ethylphenyl)-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093240
6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
CID 53030432
3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
CID 53030478

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide (CID 53030585) is 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide is COc1cc(-c2cc3n(C)c(C)c(CCC(=O)Nc4ccccc4F)c(=O)n3n2)cc(OC)c1OC.
What is the InChIKey of 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is PTBIAVFCOWVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-15-17(10-11-23(32)28-19-9-7-6-8-18(19)27)26(33)31-24(30(15)2)14-20(29-31)16-12-21(34-3)25(36-5)22(13-16)35-4/h6-9,12-14H,10-11H2,1-5H3,(H,28,32).
What are the key properties of 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide?
3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 494.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 53030585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).