methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate

C25H22ClN3O3 — CID 139656451

IUPACmethyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-32-25(31)19-9-13-21(14-10-19)27-23(30)16-29-15-22(17-5-3-2-4-6-17)24(28-29)18-7-11-20(26)12-8-18/h2-14,22H,15-16H2,1H3,(H,27,30)
InChIKeyUGVDKUPEHCIKEB-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.57
Rot. Bonds6

About methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate

methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate (PubChem CID 139656451) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate
PubChem CID139656451
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Namemethyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-32-25(31)19-9-13-21(14-10-19)27-23(30)16-29-15-22(17-5-3-2-4-6-17)24(28-29)18-7-11-20(26)12-8-18/h2-14,22H,15-16H2,1H3,(H,27,30)
InChIKeyUGVDKUPEHCIKEB-UHFFFAOYSA-N
XLogP4.57
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide
CID 139656354
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 139656682
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-ethyl-3,4-dihydropyrazol-2-yl]acetamide
CID 139656805
2-[4-(7-chloroquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 139628114
2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 139628110
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]ethanamine
CID 18407264
(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 92979239
N-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydropyrazol-2-yl]acetamide
CID 139628128
N-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 19852175
N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 171984919
N-(4-chlorophenyl)-2-(4-methyl-2-phenylpiperazin-1-yl)acetamide
CID 112801852
methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate
CID 139633786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate (CID 139656451) is methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate?
The InChIKey is UGVDKUPEHCIKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-32-25(31)19-9-13-21(14-10-19)27-23(30)16-29-15-22(17-5-3-2-4-6-17)24(28-29)18-7-11-20(26)12-8-18/h2-14,22H,15-16H2,1H3,(H,27,30).
What are the key properties of methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate?
methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate has a molecular weight of 447.92 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 139656451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).