2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine

C25H21FN4 — CID 141325513

IUPAC2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(-c3cccc(F)c3)cc(-n3cccc3)nc2c1-c1ccc(C)cc1
InChIInChI=1S/C25H21FN4/c1-3-21-24(18-11-9-17(2)10-12-18)25-27-23(29-13-4-5-14-29)16-22(30(25)28-21)19-7-6-8-20(26)15-19/h4-16H,3H2,1-2H3
InChIKeyMDFKMYJMQKUERG-UHFFFAOYSA-N
MW396.47 g/mol
LogP5.86
Rot. Bonds4

About 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine

2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 141325513) has the molecular formula C25H21FN4 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
PubChem CID141325513
Molecular FormulaC25H21FN4
Molecular Weight396.47 g/mol
Exact Mass396.18
IUPAC Name2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(-c3cccc(F)c3)cc(-n3cccc3)nc2c1-c1ccc(C)cc1
InChIInChI=1S/C25H21FN4/c1-3-21-24(18-11-9-17(2)10-12-18)25-27-23(29-13-4-5-14-29)16-22(30(25)28-21)19-7-6-8-20(26)15-19/h4-16H,3H2,1-2H3
InChIKeyMDFKMYJMQKUERG-UHFFFAOYSA-N
XLogP5.86
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
CID 141442560
7-(3-chlorophenyl)-2-methyl-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
CID 141325533
[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932545
2-ethyl-3-(4-fluorophenyl)-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidine
CID 56922032
[1-[7-(3,4-difluorophenyl)-2-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932849
3-(4-bromophenyl)-2-ethyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 66498417
7-(3-fluorophenyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
CID 170092780
2-(ethoxymethyl)-7-(4-fluorophenyl)-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 141325485
methyl 7-ethyl-8-(4-fluorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228421
3-(4-chlorophenyl)-2-ethyl-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine
CID 66498123
3-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]-7-methoxy-5-methylpyrazolo[1,5-a]pyrimidine
CID 57456753
1-fluoro-3-(3-fluorophenyl)-5-methylbenzene
CID 46313952

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine (CID 141325513) is 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine is CCc1nn2c(-c3cccc(F)c3)cc(-n3cccc3)nc2c1-c1ccc(C)cc1.
What is the InChIKey of 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is MDFKMYJMQKUERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4/c1-3-21-24(18-11-9-17(2)10-12-18)25-27-23(29-13-4-5-14-29)16-22(30(25)28-21)19-7-6-8-20(26)15-19/h4-16H,3H2,1-2H3.
What are the key properties of 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine?
2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 396.47 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 141325513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).