ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate

C18H22F3N3O4 — CID 95782447

IUPACethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N[C@@](C)(COC)C(F)(F)F)C1
InChIInChI=1S/C18H22F3N3O4/c1-4-28-16(26)13-10-14(24(23-13)12-8-6-5-7-9-12)15(25)22-17(2,11-27-3)18(19,20)21/h5-9,14H,4,10-11H2,1-3H3,(H,22,25)/t14-,17+/m1/s1
InChIKeyOFUFYDCKZQZHFV-PBHICJAKSA-N
MW401.39 g/mol
LogP2.27
Rot. Bonds7

About ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate

ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate (PubChem CID 95782447) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
PubChem CID95782447
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Nameethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N[C@@](C)(COC)C(F)(F)F)C1
InChIInChI=1S/C18H22F3N3O4/c1-4-28-16(26)13-10-14(24(23-13)12-8-6-5-7-9-12)15(25)22-17(2,11-27-3)18(19,20)21/h5-9,14H,4,10-11H2,1-3H3,(H,22,25)/t14-,17+/m1/s1
InChIKeyOFUFYDCKZQZHFV-PBHICJAKSA-N
XLogP2.27
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522027
ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508404
ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
ethyl 2-phenyl-3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 56507617
ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95570973
ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56506985
ethyl (3R)-3-[3-(2-hydroxyethoxy)propylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 97347195
ethyl (3R)-3-[(1-cyanocyclobutyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95151583
5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 75358007
(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 95657292

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate (CID 95782447) is ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N[C@@](C)(COC)C(F)(F)F)C1.
What is the InChIKey of ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is OFUFYDCKZQZHFV-PBHICJAKSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-4-28-16(26)13-10-14(24(23-13)12-8-6-5-7-9-12)15(25)22-17(2,11-27-3)18(19,20)21/h5-9,14H,4,10-11H2,1-3H3,(H,22,25)/t14-,17+/m1/s1.
What are the key properties of ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate?
ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 401.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 95782447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).