ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C17H15BrN2O4 — CID 5001574

IUPACethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccco2)C1c1cccc(Br)c1
InChIInChI=1S/C17H15BrN2O4/c1-2-23-17(22)15-13(10-5-3-6-11(18)9-10)14(19-20-15)16(21)12-7-4-8-24-12/h3-9,13-14,19H,2H2,1H3
InChIKeyWQGFDFJKRKWRQO-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.90
Rot. Bonds5

About ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 5001574) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID5001574
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Nameethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccco2)C1c1cccc(Br)c1
InChIInChI=1S/C17H15BrN2O4/c1-2-23-17(22)15-13(10-5-3-6-11(18)9-10)14(19-20-15)16(21)12-7-4-8-24-12/h3-9,13-14,19H,2H2,1H3
InChIKeyWQGFDFJKRKWRQO-UHFFFAOYSA-N
XLogP2.90
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3990352
ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229105
ethyl 3-(3-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229109
ethyl (4R,5S)-5-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1312135
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3321499
diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate
CID 56851088
methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3312086

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 5001574) is ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC(C(=O)c2ccco2)C1c1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is WQGFDFJKRKWRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-2-23-17(22)15-13(10-5-3-6-11(18)9-10)14(19-20-15)16(21)12-7-4-8-24-12/h3-9,13-14,19H,2H2,1H3.
What are the key properties of ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 391.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 5001574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).