ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

C19H17BrN2O3 — CID 7431288

IUPACethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H17BrN2O3/c1-2-25-19(24)17-15(12-6-4-3-5-7-12)16(21-22-17)18(23)13-8-10-14(20)11-9-13/h3-11,15-16,21H,2H2,1H3/t15-,16-/m0/s1
InChIKeyJBQOKHWOJIVBDI-HOTGVXAUSA-N
MW401.26 g/mol
LogP3.31
Rot. Bonds5

About ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 7431288) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID7431288
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Nameethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H17BrN2O3/c1-2-25-19(24)17-15(12-6-4-3-5-7-12)16(21-22-17)18(23)13-8-10-14(20)11-9-13/h3-11,15-16,21H,2H2,1H3/t15-,16-/m0/s1
InChIKeyJBQOKHWOJIVBDI-HOTGVXAUSA-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 (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
ethyl (4R,5R)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349454
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 4888030
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
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 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 (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 685550

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 7431288) is ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is JBQOKHWOJIVBDI-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-2-25-19(24)17-15(12-6-4-3-5-7-12)16(21-22-17)18(23)13-8-10-14(20)11-9-13/h3-11,15-16,21H,2H2,1H3/t15-,16-/m0/s1.
What are the key properties of ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-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 (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 7431288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).