1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C15H12Cl2N6O3 — CID 19502265

IUPAC1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)n1)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H12Cl2N6O3/c16-10-2-1-9(11(17)5-10)6-23-8-18-15(21-23)19-13(24)7-22-4-3-12(20-22)14(25)26/h1-5,8H,6-7H2,(H,25,26)(H,19,21,24)
InChIKeyMREJISVDKVGOGY-UHFFFAOYSA-N
MW395.21 g/mol
LogP2.17
Rot. Bonds6

About 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19502265) has the molecular formula C15H12Cl2N6O3 and a molecular weight of 395.21 g/mol. Its IUPAC name is 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19502265
Molecular FormulaC15H12Cl2N6O3
Molecular Weight395.21 g/mol
Exact Mass394.03
IUPAC Name1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)n1)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H12Cl2N6O3/c16-10-2-1-9(11(17)5-10)6-23-8-18-15(21-23)19-13(24)7-22-4-3-12(20-22)14(25)26/h1-5,8H,6-7H2,(H,25,26)(H,19,21,24)
InChIKeyMREJISVDKVGOGY-UHFFFAOYSA-N
XLogP2.17
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506262
1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502263
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516665
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517882
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521381
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270302
2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500207
1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470745
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526888
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520123
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522588
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475940

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19502265) is 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is O=C(Cn1ccc(C(=O)O)n1)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is MREJISVDKVGOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N6O3/c16-10-2-1-9(11(17)5-10)6-23-8-18-15(21-23)19-13(24)7-22-4-3-12(20-22)14(25)26/h1-5,8H,6-7H2,(H,25,26)(H,19,21,24).
What are the key properties of 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 395.21 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19502265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).