ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C20H27N3O5 — CID 56508277

IUPACethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)CN(C(=O)C1CC(C(=O)OCC)=NN1c1ccccc1)C(C)C
InChIInChI=1S/C20H27N3O5/c1-5-27-18(24)13-22(14(3)4)19(25)17-12-16(20(26)28-6-2)21-23(17)15-10-8-7-9-11-15/h7-11,14,17H,5-6,12-13H2,1-4H3
InChIKeySEIYCVMVZPNOAX-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.98
Rot. Bonds8

About ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56508277) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56508277
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nameethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)CN(C(=O)C1CC(C(=O)OCC)=NN1c1ccccc1)C(C)C
InChIInChI=1S/C20H27N3O5/c1-5-27-18(24)13-22(14(3)4)19(25)17-12-16(20(26)28-6-2)21-23(17)15-10-8-7-9-11-15/h7-11,14,17H,5-6,12-13H2,1-4H3
InChIKeySEIYCVMVZPNOAX-UHFFFAOYSA-N
XLogP1.98
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507125
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522266
ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722113
ethyl 3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521876
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
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
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-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56508277) is ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)CN(C(=O)C1CC(C(=O)OCC)=NN1c1ccccc1)C(C)C.
What is the InChIKey of ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is SEIYCVMVZPNOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-5-27-18(24)13-22(14(3)4)19(25)17-12-16(20(26)28-6-2)21-23(17)15-10-8-7-9-11-15/h7-11,14,17H,5-6,12-13H2,1-4H3.
What are the key properties of ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56508277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).