ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

C19H17ClN2O3 — CID 1037431

IUPACethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)[C@H]1NN=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3/c1-2-25-19(24)17-15(12-8-10-14(20)11-9-12)16(21-22-17)18(23)13-6-4-3-5-7-13/h3-11,15,17,22H,2H2,1H3/t15-,17-/m0/s1
InChIKeyIBJQAFUVHQUZBO-RDJZCZTQSA-N
MW356.81 g/mol
LogP3.20
Rot. Bonds5

About ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 1037431) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID1037431
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Nameethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)[C@H]1NN=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3/c1-2-25-19(24)17-15(12-8-10-14(20)11-9-12)16(21-22-17)18(23)13-6-4-3-5-7-13/h3-11,15,17,22H,2H2,1H3/t15-,17-/m0/s1
InChIKeyIBJQAFUVHQUZBO-RDJZCZTQSA-N
XLogP3.20
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 685550
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
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 177489369
ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250590
ethyl (4R,5S)-5-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1312135
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 4888030

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 1037431) is ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is CCOC(=O)[C@H]1NN=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is IBJQAFUVHQUZBO-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-2-25-19(24)17-15(12-8-10-14(20)11-9-12)16(21-22-17)18(23)13-6-4-3-5-7-13/h3-11,15,17,22H,2H2,1H3/t15-,17-/m0/s1.
What are the key properties of ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 1037431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).