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

C20H25F3N6O — CID 91366663

IUPAC4-[3-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
SMILESCCN(CC)CCc1c(C)[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c1C(F)(F)F
InChIInChI=1S/C20H25F3N6O/c1-4-29(5-2)9-6-13-12(3)27-15(17(13)20(21,22)23)10-16-18(25-8-7-24-16)14-11-26-28-19(14)30/h7-8,11,27H,4-6,9-10H2,1-3H3,(H2,26,28,30)
InChIKeyCVPYONNTTCGWPV-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.29
Rot. Bonds8

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

4-[3-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (PubChem CID 91366663) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[3-[[4-[2-(diethylamino)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-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
PubChem CID91366663
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name4-[3-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
SMILESCCN(CC)CCc1c(C)[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c1C(F)(F)F
InChIInChI=1S/C20H25F3N6O/c1-4-29(5-2)9-6-13-12(3)27-15(17(13)20(21,22)23)10-16-18(25-8-7-24-16)14-11-26-28-19(14)30/h7-8,11,27H,4-6,9-10H2,1-3H3,(H2,26,28,30)
InChIKeyCVPYONNTTCGWPV-UHFFFAOYSA-N
XLogP3.29
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[2-(diethylamino)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-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (CID 91366663) is 4-[3-[[4-[2-(diethylamino)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-(diethylamino)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-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one is CCN(CC)CCc1c(C)[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c1C(F)(F)F.
What is the InChIKey of 4-[3-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is CVPYONNTTCGWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O/c1-4-29(5-2)9-6-13-12(3)27-15(17(13)20(21,22)23)10-16-18(25-8-7-24-16)14-11-26-28-19(14)30/h7-8,11,27H,4-6,9-10H2,1-3H3,(H2,26,28,30).
What are the key properties of 4-[3-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
4-[3-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 422.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91366663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).