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

C22H19F3N6O — CID 157215380

IUPAC8-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
SMILESCCCn1c(=O)c2c(n3ccnc13)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2
InChIInChI=1S/C22H19F3N6O/c1-2-7-31-20(32)17-10-18(28-19(17)30-8-6-26-21(30)31)15-11-27-29(13-15)12-14-4-3-5-16(9-14)22(23,24)25/h3-6,8-9,11,13H,2,7,10,12H2,1H3
InChIKeyMQHYDDVNRZPDAO-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.85
Rot. Bonds5

About 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

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 (PubChem CID 157215380) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID157215380
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name8-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
SMILESCCCn1c(=O)c2c(n3ccnc13)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2
InChIInChI=1S/C22H19F3N6O/c1-2-7-31-20(32)17-10-18(28-19(17)30-8-6-26-21(30)31)15-11-27-29(13-15)12-14-4-3-5-16(9-14)22(23,24)25/h3-6,8-9,11,13H,2,7,10,12H2,1H3
InChIKeyMQHYDDVNRZPDAO-UHFFFAOYSA-N
XLogP3.85
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
CID 159730857
CID 159730857
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
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-(1-benzylpyrazol-4-yl)-3-butyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58283996
5-propyl-2-[1-(pyridazin-4-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
CID 138740536
S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
CID 170727480
[1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate
CID 162782047
2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
CID 136631839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(=O)c2c(n3ccnc13)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.
What is the InChIKey of 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?
The InChIKey is MQHYDDVNRZPDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-2-7-31-20(32)17-10-18(28-19(17)30-8-6-26-21(30)31)15-11-27-29(13-15)12-14-4-3-5-16(9-14)22(23,24)25/h3-6,8-9,11,13H,2,7,10,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 440.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157215380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).