[2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate

C29H21ClN2O3 — CID 41064878

IUPAC[2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
SMILESO=C(Oc1ccc(Cl)cc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C29H21ClN2O3/c30-23-16-17-27(35-29(34)22-14-8-3-9-15-22)24(18-23)25-19-26(20-10-4-1-5-11-20)32(31-25)28(33)21-12-6-2-7-13-21/h1-18,26H,19H2/t26-/m0/s1
InChIKeyRQGMAMLLXRGUMV-SANMLTNESA-N
MW480.95 g/mol
LogP6.55
Rot. Bonds5

About [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate

[2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate (PubChem CID 41064878) has the molecular formula C29H21ClN2O3 and a molecular weight of 480.95 g/mol. Its IUPAC name is [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate.

Molecular Properties

Compound Name[2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
PubChem CID41064878
Molecular FormulaC29H21ClN2O3
Molecular Weight480.95 g/mol
Exact Mass480.12
IUPAC Name[2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
SMILESO=C(Oc1ccc(Cl)cc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C29H21ClN2O3/c30-23-16-17-27(35-29(34)22-14-8-3-9-15-22)24(18-23)25-19-26(20-10-4-1-5-11-20)32(31-25)28(33)21-12-6-2-7-13-21/h1-18,26H,19H2/t26-/m0/s1
InChIKeyRQGMAMLLXRGUMV-SANMLTNESA-N
XLogP6.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064883
[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3253484
[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate
CID 3847862
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 3278568
[2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate
CID 4916471
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 7530281
[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3102931
[4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 40955021
[5-(1H-indol-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 137279262
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate
CID 40870382

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate?
The IUPAC name of [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate (CID 41064878) is [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate.
What is the SMILES notation for [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate?
The canonical SMILES for [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate is O=C(Oc1ccc(Cl)cc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2)C1)c1ccccc1.
What is the InChIKey of [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate?
The InChIKey is RQGMAMLLXRGUMV-SANMLTNESA-N. The full InChI is InChI=1S/C29H21ClN2O3/c30-23-16-17-27(35-29(34)22-14-8-3-9-15-22)24(18-23)25-19-26(20-10-4-1-5-11-20)32(31-25)28(33)21-12-6-2-7-13-21/h1-18,26H,19H2/t26-/m0/s1.
What are the key properties of [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate?
[2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate has a molecular weight of 480.95 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate is sourced from PubChem (CID 41064878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).