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

C18H21F3N6O — CID 91405541

IUPAC4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
SMILESCCNCCc1c(C)[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c1C(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-3-22-5-4-11-10(2)26-13(15(11)18(19,20)21)8-14-16(24-7-6-23-14)12-9-25-27-17(12)28/h6-7,9,22,26H,3-5,8H2,1-2H3,(H2,25,27,28)
InChIKeyMZLKYCPFLMSAMV-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.56
Rot. Bonds7

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

4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (PubChem CID 91405541) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
PubChem CID91405541
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
SMILESCCNCCc1c(C)[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c1C(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-3-22-5-4-11-10(2)26-13(15(11)18(19,20)21)8-14-16(24-7-6-23-14)12-9-25-27-17(12)28/h6-7,9,22,26H,3-5,8H2,1-2H3,(H2,25,27,28)
InChIKeyMZLKYCPFLMSAMV-UHFFFAOYSA-N
XLogP2.56
TPSA102.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[2-(ethylamino)ethyl]-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-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (CID 91405541) is 4-[3-[[4-[2-(ethylamino)ethyl]-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-(ethylamino)ethyl]-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-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one is CCNCCc1c(C)[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c1C(F)(F)F.
What is the InChIKey of 4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is MZLKYCPFLMSAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-3-22-5-4-11-10(2)26-13(15(11)18(19,20)21)8-14-16(24-7-6-23-14)12-9-25-27-17(12)28/h6-7,9,22,26H,3-5,8H2,1-2H3,(H2,25,27,28).
What are the key properties of 4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 394.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91405541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).