ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate

C19H23FN4O4 — CID 134715745

IUPACethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(N2CCC(NC(=O)OCc3ccccc3)C2)c1F
InChIInChI=1S/C19H23FN4O4/c1-3-27-18(25)16-15(20)17(23(2)22-16)24-10-9-14(11-24)21-19(26)28-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,21,26)
InChIKeyMUFCOXPGLLTHDJ-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.24
Rot. Bonds6

About ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate

ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate (PubChem CID 134715745) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate
PubChem CID134715745
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(N2CCC(NC(=O)OCc3ccccc3)C2)c1F
InChIInChI=1S/C19H23FN4O4/c1-3-27-18(25)16-15(20)17(23(2)22-16)24-10-9-14(11-24)21-19(26)28-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,21,26)
InChIKeyMUFCOXPGLLTHDJ-UHFFFAOYSA-N
XLogP2.24
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10323022, Example 291
CID 71015460
Ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137634289
Ethyl 1-[(4-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137636040
Ethyl 2-phenyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137641713
Ethyl 1-[(2-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137642005
4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
CID 58202122
benzyl (3S)-3-[(3-acetyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 58202192
Ethyl 5-ethyl-4-[(4-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 60011515
benzyl (3S)-3-[(3-ethoxycarbonyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 68391771
Cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895142
Benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895348
Butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate (CID 134715745) is ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(N2CCC(NC(=O)OCc3ccccc3)C2)c1F.
What is the InChIKey of ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate?
The InChIKey is MUFCOXPGLLTHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-3-27-18(25)16-15(20)17(23(2)22-16)24-10-9-14(11-24)21-19(26)28-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,21,26).
What are the key properties of ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate?
ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-methyl-5-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 134715745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).