2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one

C19H22F3N7O2 — CID 137310619

IUPAC2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCc1c(C(=O)N2CCN(CC(F)(F)F)CC2(C)C)cnn1-c1nc2cccn2c(=O)[nH]1
InChIInChI=1S/C19H22F3N7O2/c1-12-13(9-23-29(12)16-24-14-5-4-6-27(14)17(31)25-16)15(30)28-8-7-26(10-18(28,2)3)11-19(20,21)22/h4-6,9H,7-8,10-11H2,1-3H3,(H,24,25,31)
InChIKeyHXKQHSYCDBCVRS-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.62
Rot. Bonds3

About 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one

2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 137310619) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID137310619
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Name2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCc1c(C(=O)N2CCN(CC(F)(F)F)CC2(C)C)cnn1-c1nc2cccn2c(=O)[nH]1
InChIInChI=1S/C19H22F3N7O2/c1-12-13(9-23-29(12)16-24-14-5-4-6-27(14)17(31)25-16)15(30)28-8-7-26(10-18(28,2)3)11-19(20,21)22/h4-6,9H,7-8,10-11H2,1-3H3,(H,24,25,31)
InChIKeyHXKQHSYCDBCVRS-UHFFFAOYSA-N
XLogP1.62
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one with MolForge

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Related Compounds

6,6-dimethyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-5,7-dihydro-3H-cyclopenta[d]pyrimidin-4-one
CID 137049710
3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyrazin-2-one
CID 127743377
2-[5-methyl-4-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049791
2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 156588626
[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 146125563
7-ethyl-2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137049697
2-[5-methyl-4-[4-(1,1,1-trifluorobutan-2-ylidene)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049521
2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128160
2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128223
2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049713
2-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049796
3-fluoro-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]pyrrolidine-3-carbonitrile
CID 137049650

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one (CID 137310619) is 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one is Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2(C)C)cnn1-c1nc2cccn2c(=O)[nH]1.
What is the InChIKey of 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is HXKQHSYCDBCVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-12-13(9-23-29(12)16-24-14-5-4-6-27(14)17(31)25-16)15(30)28-8-7-26(10-18(28,2)3)11-19(20,21)22/h4-6,9H,7-8,10-11H2,1-3H3,(H,24,25,31).
What are the key properties of 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 437.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 137310619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).