ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C21H22FN3O4 — CID 56506985

IUPACethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCc2ccc(OC)c(F)c2)C1
InChIInChI=1S/C21H22FN3O4/c1-3-29-21(27)17-12-18(25(24-17)15-7-5-4-6-8-15)20(26)23-13-14-9-10-19(28-2)16(22)11-14/h4-11,18H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyGORGERJSMIMTKI-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.65
Rot. Bonds7

About ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56506985) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56506985
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Nameethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCc2ccc(OC)c(F)c2)C1
InChIInChI=1S/C21H22FN3O4/c1-3-29-21(27)17-12-18(25(24-17)15-7-5-4-6-8-15)20(26)23-13-14-9-10-19(28-2)16(22)11-14/h4-11,18H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyGORGERJSMIMTKI-UHFFFAOYSA-N
XLogP2.65
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522520
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl 3-[(8-methoxyquinolin-5-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56513596
ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521489
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507125
ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 95782447
ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508404
ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95570973
ethyl 3-[(2-cyclopentyloxyphenyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56513051
(2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 74250640
ethyl 2-phenyl-3-(quinolin-6-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 56508530

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56506985) is ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCc2ccc(OC)c(F)c2)C1.
What is the InChIKey of ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is GORGERJSMIMTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-3-29-21(27)17-12-18(25(24-17)15-7-5-4-6-8-15)20(26)23-13-14-9-10-19(28-2)16(22)11-14/h4-11,18H,3,12-13H2,1-2H3,(H,23,26).
What are the key properties of ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56506985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).