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

C20H19F2N3O3 — CID 56507125

IUPACethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N(C)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H19F2N3O3/c1-3-28-20(27)17-12-18(25(23-17)13-7-5-4-6-8-13)19(26)24(2)14-9-10-15(21)16(22)11-14/h4-11,18H,3,12H2,1-2H3
InChIKeyBILVMLWGBDGYOO-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.13
Rot. Bonds5

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

ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56507125) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56507125
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Nameethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N(C)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H19F2N3O3/c1-3-28-20(27)17-12-18(25(23-17)13-7-5-4-6-8-13)19(26)24(2)14-9-10-15(21)16(22)11-14/h4-11,18H,3,12H2,1-2H3
InChIKeyBILVMLWGBDGYOO-UHFFFAOYSA-N
XLogP3.13
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508277
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 95657292
5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 75358007
ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522520
ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522266
ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56506985
ethyl 3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521876
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 (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95570973
methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 56556561

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56507125) is ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)N(C)c2ccc(F)c(F)c2)C1.
What is the InChIKey of ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is BILVMLWGBDGYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-3-28-20(27)17-12-18(25(23-17)13-7-5-4-6-8-13)19(26)24(2)14-9-10-15(21)16(22)11-14/h4-11,18H,3,12H2,1-2H3.
What are the key properties of ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56507125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).