3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine

C24H17F3N4 — CID 141442560

IUPAC3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(-c3cccc(F)c3)cc(-n3cccc3)nc2c1-c1ccc(C(F)F)cc1
InChIInChI=1S/C24H17F3N4/c1-15-22(16-7-9-17(10-8-16)23(26)27)24-28-21(30-11-2-3-12-30)14-20(31(24)29-15)18-5-4-6-19(25)13-18/h2-14,23H,1H3
InChIKeyCCTZQQOODVIPLY-UHFFFAOYSA-N
MW418.42 g/mol
LogP6.24
Rot. Bonds4

About 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine

3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 141442560) has the molecular formula C24H17F3N4 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
PubChem CID141442560
Molecular FormulaC24H17F3N4
Molecular Weight418.42 g/mol
Exact Mass418.14
IUPAC Name3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(-c3cccc(F)c3)cc(-n3cccc3)nc2c1-c1ccc(C(F)F)cc1
InChIInChI=1S/C24H17F3N4/c1-15-22(16-7-9-17(10-8-16)23(26)27)24-28-21(30-11-2-3-12-30)14-20(31(24)29-15)18-5-4-6-19(25)13-18/h2-14,23H,1H3
InChIKeyCCTZQQOODVIPLY-UHFFFAOYSA-N
XLogP6.24
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
CID 141325513
7-(3-chlorophenyl)-2-methyl-3-(4-methylphenyl)-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
CID 141325533
1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 160810234
ethyl 3-(3-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481252
5,7-dichloro-3-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 82274361
2-methyl-3,5-diphenyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 17172566
7-(3-fluorophenyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
CID 170092780
[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932545
3-(3-fluorophenyl)-6-methyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 139616217
8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949773
7-imidazol-1-yl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 4201948
11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469409

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine (CID 141442560) is 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine is Cc1nn2c(-c3cccc(F)c3)cc(-n3cccc3)nc2c1-c1ccc(C(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is CCTZQQOODVIPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4/c1-15-22(16-7-9-17(10-8-16)23(26)27)24-28-21(30-11-2-3-12-30)14-20(31(24)29-15)18-5-4-6-19(25)13-18/h2-14,23H,1H3.
What are the key properties of 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine?
3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 418.42 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 141442560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).