3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide

C20H19BrF3N5O3 — CID 176734403

IUPAC3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCNC(=O)c1nn2c(c1Br)CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C20H19BrF3N5O3/c1-25-19(32)18-17(21)14-11-28(8-9-29(14)27-18)16(31)10-26-15(30)7-4-12-2-5-13(6-3-12)20(22,23)24/h2-7H,8-11H2,1H3,(H,25,32)(H,26,30)/b7-4+
InChIKeyNHMCNCXQIBONSO-QPJJXVBHSA-N
MW514.30 g/mol
LogP2.20
Rot. Bonds5

About 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide

3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 176734403) has the molecular formula C20H19BrF3N5O3 and a molecular weight of 514.30 g/mol. Its IUPAC name is 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
PubChem CID176734403
Molecular FormulaC20H19BrF3N5O3
Molecular Weight514.30 g/mol
Exact Mass513.06
IUPAC Name3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCNC(=O)c1nn2c(c1Br)CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C20H19BrF3N5O3/c1-25-19(32)18-17(21)14-11-28(8-9-29(14)27-18)16(31)10-26-15(30)7-4-12-2-5-13(6-3-12)20(22,23)24/h2-7H,8-11H2,1H3,(H,25,32)(H,26,30)/b7-4+
InChIKeyNHMCNCXQIBONSO-QPJJXVBHSA-N
XLogP2.20
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 2747063
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CID 10496166
2-[4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-trifluoromethylphenyl)ethanone
CID 24811182
2-[4-(4-Bromo-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24811748
2-[4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone
CID 24811956
(R)-2-((S)-1-ethyl-3-methyl-4-(4-(trifluoromethyl)phenethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880449
5-N-ethyl-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418177
N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434969
N,N-dimethyl-1-propyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146597639
3-N-methyl-1-[(1S)-1-phenylethyl]-5-N-propylpyrazole-3,5-dicarboxamide
CID 146822183
9-[(4-Fluorophenyl)methylamino]-2-methyl-3,4,7,8,9,10-hexahydropyrazino[1,2-b]indazol-1-one
CID 153601027
N,N'-dibenzyl-1-methyl-1H-pyrazole-3,5-dicarboxamide
CID 667945

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
The IUPAC name of 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide (CID 176734403) is 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
The canonical SMILES for 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide is CNC(=O)c1nn2c(c1Br)CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
The InChIKey is NHMCNCXQIBONSO-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H19BrF3N5O3/c1-25-19(32)18-17(21)14-11-28(8-9-29(14)27-18)16(31)10-26-15(30)7-4-12-2-5-13(6-3-12)20(22,23)24/h2-7H,8-11H2,1H3,(H,25,32)(H,26,30)/b7-4+.
What are the key properties of 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide?
3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 514.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 176734403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).