4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid

C16H18ClN3O5 — CID 166396251

IUPAC4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOCCOc1ccc(C(=O)NCc2cnn(C)c2C(=O)O)c(Cl)c1
InChIInChI=1S/C16H18ClN3O5/c1-20-14(16(22)23)10(9-19-20)8-18-15(21)12-4-3-11(7-13(12)17)25-6-5-24-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyDKORWWYIOWEHLU-UHFFFAOYSA-N
MW367.79 g/mol
LogP1.73
Rot. Bonds8

About 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid

4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166396251) has the molecular formula C16H18ClN3O5 and a molecular weight of 367.79 g/mol. Its IUPAC name is 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166396251
Molecular FormulaC16H18ClN3O5
Molecular Weight367.79 g/mol
Exact Mass367.09
IUPAC Name4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOCCOc1ccc(C(=O)NCc2cnn(C)c2C(=O)O)c(Cl)c1
InChIInChI=1S/C16H18ClN3O5/c1-20-14(16(22)23)10(9-19-20)8-18-15(21)12-4-3-11(7-13(12)17)25-6-5-24-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyDKORWWYIOWEHLU-UHFFFAOYSA-N
XLogP1.73
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166369316
4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167896020
2,4-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzamide
CID 19282119
1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid
CID 167951103
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-hydroxy-4-methoxybenzamide
CID 79524203
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-4-methoxybenzamide
CID 103860981
2-chloro-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 110763493
4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid
CID 117216650
4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396192
4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167919345
2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19014910

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid (CID 166396251) is 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid is COCCOc1ccc(C(=O)NCc2cnn(C)c2C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is DKORWWYIOWEHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5/c1-20-14(16(22)23)10(9-19-20)8-18-15(21)12-4-3-11(7-13(12)17)25-6-5-24-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?
4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 367.79 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166396251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).