ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate

C17H15BrN2O3S — CID 3990352

IUPACethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2cccc(Br)c2)C1c1cccs1
InChIInChI=1S/C17H15BrN2O3S/c1-2-23-17(22)15-13(12-7-4-8-24-12)14(19-20-15)16(21)10-5-3-6-11(18)9-10/h3-9,13-14,19H,2H2,1H3
InChIKeyDODAGSALULLWGS-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.37
Rot. Bonds5

About ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 3990352) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID3990352
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Nameethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2cccc(Br)c2)C1c1cccs1
InChIInChI=1S/C17H15BrN2O3S/c1-2-23-17(22)15-13(12-7-4-8-24-12)14(19-20-15)16(21)10-5-3-6-11(18)9-10/h3-9,13-14,19H,2H2,1H3
InChIKeyDODAGSALULLWGS-UHFFFAOYSA-N
XLogP3.37
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3321499
ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 5001574
ethyl 3-(3-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229109
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229105
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-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 4888030
ethyl (2E,5R)-2-[(3-bromophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40870966
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 992892

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 3990352) is ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC(C(=O)c2cccc(Br)c2)C1c1cccs1.
What is the InChIKey of ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is DODAGSALULLWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-2-23-17(22)15-13(12-7-4-8-24-12)14(19-20-15)16(21)10-5-3-6-11(18)9-10/h3-9,13-14,19H,2H2,1H3.
What are the key properties of ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 407.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 3990352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).