methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate

C16H14F3N5O3 — CID 166216188

IUPACmethyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate
SMILESCOC(=O)C(CC(F)(F)F)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1
InChIInChI=1S/C16H14F3N5O3/c1-27-15(26)12(6-16(17,18)19)23-14(25)9-3-2-4-11(5-9)24-13(21)10(7-20)8-22-24/h2-5,8,12H,6,21H2,1H3,(H,23,25)
InChIKeyREPMNDMDBXPEBZ-UHFFFAOYSA-N
MW381.31 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate

methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate (PubChem CID 166216188) has the molecular formula C16H14F3N5O3 and a molecular weight of 381.31 g/mol. Its IUPAC name is methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate
PubChem CID166216188
Molecular FormulaC16H14F3N5O3
Molecular Weight381.31 g/mol
Exact Mass381.10
IUPAC Namemethyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate
SMILESCOC(=O)C(CC(F)(F)F)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1
InChIInChI=1S/C16H14F3N5O3/c1-27-15(26)12(6-16(17,18)19)23-14(25)9-3-2-4-11(5-9)24-13(21)10(7-20)8-22-24/h2-5,8,12H,6,21H2,1H3,(H,23,25)
InChIKeyREPMNDMDBXPEBZ-UHFFFAOYSA-N
XLogP1.55
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate with MolForge

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Related Compounds

acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane
CID 143248982
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 95636339
3-(5-amino-4-cyanopyrazol-1-yl)-N-methyl-N-(4-phenylphenyl)benzamide
CID 99812111
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 56795462
3-(5-amino-4-cyanopyrazol-1-yl)-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 167909039
3-(5-amino-4-cyanopyrazol-1-yl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 97212437
methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
CID 169479734
ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate
CID 166415900
4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
CID 2451195
5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile
CID 75420437
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 75416841
4-(5-amino-4-cyanopyrazol-1-yl)-N-[(2S)-2-phenylpropyl]benzamide
CID 95146500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate?
The IUPAC name of methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate (CID 166216188) is methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate is COC(=O)C(CC(F)(F)F)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1.
What is the InChIKey of methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate?
The InChIKey is REPMNDMDBXPEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3/c1-27-15(26)12(6-16(17,18)19)23-14(25)9-3-2-4-11(5-9)24-13(21)10(7-20)8-22-24/h2-5,8,12H,6,21H2,1H3,(H,23,25).
What are the key properties of methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate?
methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate has a molecular weight of 381.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(5-amino-4-cyanopyrazol-1-yl)benzoyl]amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 166216188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).