[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate

C30H23ClN2O4 — CID 41064883

IUPAC[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
SMILESCOc1ccc([C@H]2CC(c3cc(Cl)ccc3OC(=O)c3ccccc3)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H23ClN2O4/c1-36-24-15-12-20(13-16-24)27-19-26(32-33(27)29(34)21-8-4-2-5-9-21)25-18-23(31)14-17-28(25)37-30(35)22-10-6-3-7-11-22/h2-18,27H,19H2,1H3/t27-/m1/s1
InChIKeyAHKZBOLXDCPKJM-HHHXNRCGSA-N
MW510.98 g/mol
LogP6.56
Rot. Bonds6

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

[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate (PubChem CID 41064883) has the molecular formula C30H23ClN2O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is [2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate.

Molecular Properties

Compound Name[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
PubChem CID41064883
Molecular FormulaC30H23ClN2O4
Molecular Weight510.98 g/mol
Exact Mass510.13
IUPAC Name[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
SMILESCOc1ccc([C@H]2CC(c3cc(Cl)ccc3OC(=O)c3ccccc3)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H23ClN2O4/c1-36-24-15-12-20(13-16-24)27-19-26(32-33(27)29(34)21-8-4-2-5-9-21)25-18-23(31)14-17-28(25)37-30(35)22-10-6-3-7-11-22/h2-18,27H,19H2,1H3/t27-/m1/s1
InChIKeyAHKZBOLXDCPKJM-HHHXNRCGSA-N
XLogP6.56
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064878
[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-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 7530281
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
[4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 40955021
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone
CID 46497380
(E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 136762118

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate?
The IUPAC name of [2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate (CID 41064883) is [2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate.
What is the SMILES notation for [2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate?
The canonical SMILES for [2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate is COc1ccc([C@H]2CC(c3cc(Cl)ccc3OC(=O)c3ccccc3)=NN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate?
The InChIKey is AHKZBOLXDCPKJM-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H23ClN2O4/c1-36-24-15-12-20(13-16-24)27-19-26(32-33(27)29(34)21-8-4-2-5-9-21)25-18-23(31)14-17-28(25)37-30(35)22-10-6-3-7-11-22/h2-18,27H,19H2,1H3/t27-/m1/s1.
What are the key properties of [2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate?
[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate has a molecular weight of 510.98 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate is sourced from PubChem (CID 41064883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).