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

C20H18F3N7O2 — CID 90861841

IUPAC4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-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)c1CCC(=O)n1ccnc1
InChIInChI=1S/C20H18F3N7O2/c1-11-12(2-3-16(31)30-7-6-24-10-30)17(20(21,22)23)14(28-11)8-15-18(26-5-4-25-15)13-9-27-29-19(13)32/h4-7,9-10,28H,2-3,8H2,1H3,(H2,27,29,32)
InChIKeyURJYGEZZDJKZSY-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.88
Rot. Bonds6

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

4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (PubChem CID 90861841) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
PubChem CID90861841
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-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)c1CCC(=O)n1ccnc1
InChIInChI=1S/C20H18F3N7O2/c1-11-12(2-3-16(31)30-7-6-24-10-30)17(20(21,22)23)14(28-11)8-15-18(26-5-4-25-15)13-9-27-29-19(13)32/h4-7,9-10,28H,2-3,8H2,1H3,(H2,27,29,32)
InChIKeyURJYGEZZDJKZSY-UHFFFAOYSA-N
XLogP2.88
TPSA125.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (CID 90861841) is 4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-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-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-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)c1CCC(=O)n1ccnc1.
What is the InChIKey of 4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is URJYGEZZDJKZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-11-12(2-3-16(31)30-7-6-24-10-30)17(20(21,22)23)14(28-11)8-15-18(26-5-4-25-15)13-9-27-29-19(13)32/h4-7,9-10,28H,2-3,8H2,1H3,(H2,27,29,32).
What are the key properties of 4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 445.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 90861841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).