3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one

C27H21F6N5O — CID 159027206

IUPAC3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2
InChIInChI=1S/C27H21F6N5O/c1-2-10-38-24(17-6-8-19(9-7-17)26(28,29)30)36-23-21(25(38)39)12-22(35-23)18-13-34-37(15-18)14-16-4-3-5-20(11-16)27(31,32)33/h3-9,11,13,15H,2,10,12,14H2,1H3
InChIKeyDBAVLUWRDGORQT-UHFFFAOYSA-N
MW545.49 g/mol
LogP6.28
Rot. Bonds6

About 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one

3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 159027206) has the molecular formula C27H21F6N5O and a molecular weight of 545.49 g/mol. Its IUPAC name is 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID159027206
Molecular FormulaC27H21F6N5O
Molecular Weight545.49 g/mol
Exact Mass545.17
IUPAC Name3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2
InChIInChI=1S/C27H21F6N5O/c1-2-10-38-24(17-6-8-19(9-7-17)26(28,29)30)36-23-21(25(38)39)12-22(35-23)18-13-34-37(15-18)14-16-4-3-5-20(11-16)27(31,32)33/h3-9,11,13,15H,2,10,12,14H2,1H3
InChIKeyDBAVLUWRDGORQT-UHFFFAOYSA-N
XLogP6.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-propyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 157215380
5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
CID 155669475
1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913272
4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid
CID 66813463
2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
CID 136631839
S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
CID 170727480
2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one
CID 159570044
3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile
CID 158924015
1-(2-methylpropyl)-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182676
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193
[6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate
CID 123949381
1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
CID 139477192

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one (CID 159027206) is 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one is CCCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2.
What is the InChIKey of 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is DBAVLUWRDGORQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N5O/c1-2-10-38-24(17-6-8-19(9-7-17)26(28,29)30)36-23-21(25(38)39)12-22(35-23)18-13-34-37(15-18)14-16-4-3-5-20(11-16)27(31,32)33/h3-9,11,13,15H,2,10,12,14H2,1H3.
What are the key properties of 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one?
3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 545.49 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159027206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).