ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride

C18H22ClF3N4O3 — CID 119731837

IUPACethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)C(C)CNC)cc2)c1C(F)(F)F.Cl
InChIInChI=1S/C18H21F3N4O3.ClH/c1-4-28-17(27)14-10-23-25(15(14)18(19,20)21)13-7-5-12(6-8-13)24-16(26)11(2)9-22-3;/h5-8,10-11,22H,4,9H2,1-3H3,(H,24,26);1H
InChIKeyPCTAXXIPGXOPKJ-UHFFFAOYSA-N
MW434.85 g/mol
LogP3.28
Rot. Bonds7

About ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride

ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride (PubChem CID 119731837) has the molecular formula C18H22ClF3N4O3 and a molecular weight of 434.85 g/mol. Its IUPAC name is ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
PubChem CID119731837
Molecular FormulaC18H22ClF3N4O3
Molecular Weight434.85 g/mol
Exact Mass434.13
IUPAC Nameethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)C(C)CNC)cc2)c1C(F)(F)F.Cl
InChIInChI=1S/C18H21F3N4O3.ClH/c1-4-28-17(27)14-10-23-25(15(14)18(19,20)21)13-7-5-12(6-8-13)24-16(26)11(2)9-22-3;/h5-8,10-11,22H,4,9H2,1-3H3,(H,24,26);1H
InChIKeyPCTAXXIPGXOPKJ-UHFFFAOYSA-N
XLogP3.28
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119293969
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112819968
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624638
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074513
2-methyl-3-(methylamino)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide;hydrochloride
CID 119748794

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride (CID 119731837) is ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride is CCOC(=O)c1cnn(-c2ccc(NC(=O)C(C)CNC)cc2)c1C(F)(F)F.Cl.
What is the InChIKey of ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride?
The InChIKey is PCTAXXIPGXOPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3.ClH/c1-4-28-17(27)14-10-23-25(15(14)18(19,20)21)13-7-5-12(6-8-13)24-16(26)11(2)9-22-3;/h5-8,10-11,22H,4,9H2,1-3H3,(H,24,26);1H.
What are the key properties of ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride?
ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride has a molecular weight of 434.85 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 119731837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).