ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

C19H17BrN2O3 — CID 139229105

IUPACethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1cccc(Br)c1
InChIInChI=1S/C19H17BrN2O3/c1-2-25-19(24)17-15(13-9-6-10-14(20)11-13)16(21-22-17)18(23)12-7-4-3-5-8-12/h3-11,15,17,22H,2H2,1H3
InChIKeyQRLMOLLWTTXNTA-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.31
Rot. Bonds5

About ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 139229105) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID139229105
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Nameethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1cccc(Br)c1
InChIInChI=1S/C19H17BrN2O3/c1-2-25-19(24)17-15(13-9-6-10-14(20)11-13)16(21-22-17)18(23)12-7-4-3-5-8-12/h3-11,15,17,22H,2H2,1H3
InChIKeyQRLMOLLWTTXNTA-UHFFFAOYSA-N
XLogP3.31
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229109
ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 685550
ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 1037431
ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 177489369
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl 4-(3-bromophenyl)-5-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 5001574
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3990352
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 71519814
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 139229105) is ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1cccc(Br)c1.
What is the InChIKey of ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is QRLMOLLWTTXNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-2-25-19(24)17-15(13-9-6-10-14(20)11-13)16(21-22-17)18(23)12-7-4-3-5-8-12/h3-11,15,17,22H,2H2,1H3.
What are the key properties of ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 139229105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).