ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C22H21F3N4O3 — CID 55651003

IUPACethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N3CCn4cccc4C3C)cc2)c1C(F)(F)F
InChIInChI=1S/C22H21F3N4O3/c1-3-32-21(31)17-13-26-29(19(17)22(23,24)25)16-8-6-15(7-9-16)20(30)28-12-11-27-10-4-5-18(27)14(28)2/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyCLEHNBQXFKRXLP-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.09
Rot. Bonds4

About ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55651003) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55651003
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Nameethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N3CCn4cccc4C3C)cc2)c1C(F)(F)F
InChIInChI=1S/C22H21F3N4O3/c1-3-32-21(31)17-13-26-29(19(17)22(23,24)25)16-8-6-15(7-9-16)20(30)28-12-11-27-10-4-5-18(27)14(28)2/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyCLEHNBQXFKRXLP-UHFFFAOYSA-N
XLogP4.09
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651027
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112822244
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
(4-tert-butylphenyl)-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 47022049
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55651003) is ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCn4cccc4C3C)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CLEHNBQXFKRXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-3-32-21(31)17-13-26-29(19(17)22(23,24)25)16-8-6-15(7-9-16)20(30)28-12-11-27-10-4-5-18(27)14(28)2/h4-10,13-14H,3,11-12H2,1-2H3.
What are the key properties of ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55651003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).