methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate

C17H21BrN2O4 — CID 67762178

IUPACmethyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)CN1NC(C)=C(C(=O)OC)C1Cc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O4/c1-4-24-15(21)10-20-14(9-12-5-7-13(18)8-6-12)16(11(2)19-20)17(22)23-3/h5-8,14,19H,4,9-10H2,1-3H3
InChIKeyDPKBHNXVFOHGPI-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.19
Rot. Bonds6

About methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate

methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate (PubChem CID 67762178) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate
PubChem CID67762178
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Namemethyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)CN1NC(C)=C(C(=O)OC)C1Cc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O4/c1-4-24-15(21)10-20-14(9-12-5-7-13(18)8-6-12)16(11(2)19-20)17(22)23-3/h5-8,14,19H,4,9-10H2,1-3H3
InChIKeyDPKBHNXVFOHGPI-UHFFFAOYSA-N
XLogP2.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate?
The IUPAC name of methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate (CID 67762178) is methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate?
The canonical SMILES for methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate is CCOC(=O)CN1NC(C)=C(C(=O)OC)C1Cc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate?
The InChIKey is DPKBHNXVFOHGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-4-24-15(21)10-20-14(9-12-5-7-13(18)8-6-12)16(11(2)19-20)17(22)23-3/h5-8,14,19H,4,9-10H2,1-3H3.
What are the key properties of methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate?
methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromophenyl)methyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 67762178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).