3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C25H21Cl2N5O4S — CID 11541331

IUPAC3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCc1cnc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)s1
InChIInChI=1S/C25H21Cl2N5O4S/c1-14-12-29-25(37-14)30-24(36)21-11-20(17-6-7-18(26)19(27)10-17)31-32(21)13-15-2-4-16(5-3-15)23(35)28-9-8-22(33)34/h2-7,10-12H,8-9,13H2,1H3,(H,28,35)(H,33,34)(H,29,30,36)
InChIKeyGDCWHNYOIJAOSQ-UHFFFAOYSA-N
MW558.45 g/mol
LogP5.13
Rot. Bonds9

About 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 11541331) has the molecular formula C25H21Cl2N5O4S and a molecular weight of 558.45 g/mol. Its IUPAC name is 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID11541331
Molecular FormulaC25H21Cl2N5O4S
Molecular Weight558.45 g/mol
Exact Mass557.07
IUPAC Name3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCc1cnc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)s1
InChIInChI=1S/C25H21Cl2N5O4S/c1-14-12-29-25(37-14)30-24(36)21-11-20(17-6-7-18(26)19(27)10-17)31-32(21)13-15-2-4-16(5-3-15)23(35)28-9-8-22(33)34/h2-7,10-12H,8-9,13H2,1H3,(H,28,35)(H,33,34)(H,29,30,36)
InChIKeyGDCWHNYOIJAOSQ-UHFFFAOYSA-N
XLogP5.13
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.45
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11685444
3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11497317
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-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775846
5-chloro-1-[(4-methylphenyl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 71830924
N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-phenylbenzamide
CID 37018718
N-(5-methyl-1,3-thiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 51198051
3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid
CID 166202136
N-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]benzamide
CID 39768880
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 11541331) is 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is Cc1cnc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)s1.
What is the InChIKey of 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is GDCWHNYOIJAOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O4S/c1-14-12-29-25(37-14)30-24(36)21-11-20(17-6-7-18(26)19(27)10-17)31-32(21)13-15-2-4-16(5-3-15)23(35)28-9-8-22(33)34/h2-7,10-12H,8-9,13H2,1H3,(H,28,35)(H,33,34)(H,29,30,36).
What are the key properties of 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 558.45 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11541331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).