methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate

C16H18ClN3O4 — CID 110280784

IUPACmethyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Oc2cccc(Cl)c2)c(C)nn1C
InChIInChI=1S/C16H18ClN3O4/c1-9-13(14(16(22)23-4)20(3)19-9)18-15(21)10(2)24-12-7-5-6-11(17)8-12/h5-8,10H,1-4H3,(H,18,21)
InChIKeyMUEHKHKIZPPFRD-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.57
Rot. Bonds5

About methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 110280784) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID110280784
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Namemethyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Oc2cccc(Cl)c2)c(C)nn1C
InChIInChI=1S/C16H18ClN3O4/c1-9-13(14(16(22)23-4)20(3)19-9)18-15(21)10(2)24-12-7-5-6-11(17)8-12/h5-8,10H,1-4H3,(H,18,21)
InChIKeyMUEHKHKIZPPFRD-UHFFFAOYSA-N
XLogP2.57
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748828
methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
methyl 4-[(3-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749076
(2S)-2-(3-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 897721
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(3-chlorophenoxy)propanamide
CID 45154155
N-(3-acetamido-2-methylphenyl)-2-(3-chlorophenoxy)propanamide
CID 134019227
methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate
CID 898480
methyl 4-[(5-chloro-2-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749032
2-(3-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
CID 78780294
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
2-(3-chlorophenoxy)propanehydrazide
CID 2832641

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate (CID 110280784) is methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)C(C)Oc2cccc(Cl)c2)c(C)nn1C.
What is the InChIKey of methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is MUEHKHKIZPPFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-9-13(14(16(22)23-4)20(3)19-9)18-15(21)10(2)24-12-7-5-6-11(17)8-12/h5-8,10H,1-4H3,(H,18,21).
What are the key properties of methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 351.79 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 110280784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).