3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid

C25H22Cl2N4O3 — CID 142930149

IUPAC3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN2N=C(c3cc(Cl)cc(Cl)c3)CC2c2ccccn2)cc1
InChIInChI=1S/C25H22Cl2N4O3/c26-19-11-18(12-20(27)13-19)22-14-23(21-3-1-2-9-28-21)31(30-22)15-16-4-6-17(7-5-16)25(34)29-10-8-24(32)33/h1-7,9,11-13,23H,8,10,14-15H2,(H,29,34)(H,32,33)
InChIKeyZVTSXABXVXXHBD-UHFFFAOYSA-N
MW497.38 g/mol
LogP4.94
Rot. Bonds8

About 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 142930149) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID142930149
Molecular FormulaC25H22Cl2N4O3
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC Name3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN2N=C(c3cc(Cl)cc(Cl)c3)CC2c2ccccn2)cc1
InChIInChI=1S/C25H22Cl2N4O3/c26-19-11-18(12-20(27)13-19)22-14-23(21-3-1-2-9-28-21)31(30-22)15-16-4-6-17(7-5-16)25(34)29-10-8-24(32)33/h1-7,9,11-13,23H,8,10,14-15H2,(H,29,34)(H,32,33)
InChIKeyZVTSXABXVXXHBD-UHFFFAOYSA-N
XLogP4.94
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
3-[[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-chloro-5-iodophenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 70821086
3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 143178148
3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465320
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 135972943
3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 18347008
N-[3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]benzamide
CID 51233551
3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid
CID 166202136
3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930188
tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
CID 158496950
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11685444

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid (CID 142930149) is 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN2N=C(c3cc(Cl)cc(Cl)c3)CC2c2ccccn2)cc1.
What is the InChIKey of 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is ZVTSXABXVXXHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c26-19-11-18(12-20(27)13-19)22-14-23(21-3-1-2-9-28-21)31(30-22)15-16-4-6-17(7-5-16)25(34)29-10-8-24(32)33/h1-7,9,11-13,23H,8,10,14-15H2,(H,29,34)(H,32,33).
What are the key properties of 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 497.38 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(3,5-dichlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-2-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142930149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).