4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one

C16H17F3N6O — CID 91145240

IUPAC4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c(C(F)(F)F)c1CCN
InChIInChI=1S/C16H17F3N6O/c1-8-9(2-3-20)13(16(17,18)19)11(24-8)6-12-14(22-5-4-21-12)10-7-23-25-15(10)26/h4-5,7,24H,2-3,6,20H2,1H3,(H2,23,25,26)
InChIKeyAARMIWLYIKPYAJ-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.91
Rot. Bonds5

About 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one

4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (PubChem CID 91145240) has the molecular formula C16H17F3N6O and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
PubChem CID91145240
Molecular FormulaC16H17F3N6O
Molecular Weight366.35 g/mol
Exact Mass366.14
IUPAC Name4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c(C(F)(F)F)c1CCN
InChIInChI=1S/C16H17F3N6O/c1-8-9(2-3-20)13(16(17,18)19)11(24-8)6-12-14(22-5-4-21-12)10-7-23-25-15(10)26/h4-5,7,24H,2-3,6,20H2,1H3,(H2,23,25,26)
InChIKeyAARMIWLYIKPYAJ-UHFFFAOYSA-N
XLogP1.91
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (CID 91145240) is 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one is Cc1[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c(C(F)(F)F)c1CCN.
What is the InChIKey of 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is AARMIWLYIKPYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O/c1-8-9(2-3-20)13(16(17,18)19)11(24-8)6-12-14(22-5-4-21-12)10-7-23-25-15(10)26/h4-5,7,24H,2-3,6,20H2,1H3,(H2,23,25,26).
What are the key properties of 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 366.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91145240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).