2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

C15H13ClN6O3 — CID 19482583

IUPAC2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1C(=O)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C15H13ClN6O3/c16-11-3-1-2-10(6-11)7-21-9-17-15(20-21)19-14(25)12-4-5-18-22(12)8-13(23)24/h1-6,9H,7-8H2,(H,23,24)(H,19,20,25)
InChIKeySJJCJRQROQHJLB-UHFFFAOYSA-N
MW360.76 g/mol
LogP1.51
Rot. Bonds6

About 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19482583) has the molecular formula C15H13ClN6O3 and a molecular weight of 360.76 g/mol. Its IUPAC name is 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19482583
Molecular FormulaC15H13ClN6O3
Molecular Weight360.76 g/mol
Exact Mass360.07
IUPAC Name2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1C(=O)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C15H13ClN6O3/c16-11-3-1-2-10(6-11)7-21-9-17-15(20-21)19-14(25)12-4-5-18-22(12)8-13(23)24/h1-6,9H,7-8H2,(H,23,24)(H,19,20,25)
InChIKeySJJCJRQROQHJLB-UHFFFAOYSA-N
XLogP1.51
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487690
3-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491822
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481392
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-4-carboxamide
CID 19281135
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474947
4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475153
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19415811
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270017
1-[1-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470922
2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487691
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516060
1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19271844

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19482583) is 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1C(=O)Nc1ncn(Cc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is SJJCJRQROQHJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O3/c16-11-3-1-2-10(6-11)7-21-9-17-15(20-21)19-14(25)12-4-5-18-22(12)8-13(23)24/h1-6,9H,7-8H2,(H,23,24)(H,19,20,25).
What are the key properties of 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 360.76 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19482583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).