2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C17H18F3N7O2 — CID 137128194

IUPAC2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2cc[nH]c2c(=O)[nH]1
InChIInChI=1S/C17H18F3N7O2/c1-10-11(15(29)26-6-4-25(5-7-26)9-17(18,19)20)8-22-27(10)16-23-12-2-3-21-13(12)14(28)24-16/h2-3,8,21H,4-7,9H2,1H3,(H,23,24,28)
InChIKeyBSAFRKXOHDIQKH-UHFFFAOYSA-N
MW409.37 g/mol
LogP1.07
Rot. Bonds3

About 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 137128194) has the molecular formula C17H18F3N7O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID137128194
Molecular FormulaC17H18F3N7O2
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC Name2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2cc[nH]c2c(=O)[nH]1
InChIInChI=1S/C17H18F3N7O2/c1-10-11(15(29)26-6-4-25(5-7-26)9-17(18,19)20)8-22-27(10)16-23-12-2-3-21-13(12)14(28)24-16/h2-3,8,21H,4-7,9H2,1H3,(H,23,24,28)
InChIKeyBSAFRKXOHDIQKH-UHFFFAOYSA-N
XLogP1.07
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 137128194) is 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2cc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is BSAFRKXOHDIQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O2/c1-10-11(15(29)26-6-4-25(5-7-26)9-17(18,19)20)8-22-27(10)16-23-12-2-3-21-13(12)14(28)24-16/h2-3,8,21H,4-7,9H2,1H3,(H,23,24,28).
What are the key properties of 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 409.37 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137128194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).