2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C17H20ClN3O3 — CID 122107909

IUPAC2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2nn(C)c(C)c2Cl)C(=O)O)c1
InChIInChI=1S/C17H20ClN3O3/c1-10-5-4-6-12(7-10)8-13(17(23)24)9-19-16(22)15-14(18)11(2)21(3)20-15/h4-7,13H,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyVNSCGJKMYQSIEC-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.36
Rot. Bonds6

About 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 122107909) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID122107909
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2nn(C)c(C)c2Cl)C(=O)O)c1
InChIInChI=1S/C17H20ClN3O3/c1-10-5-4-6-12(7-10)8-13(17(23)24)9-19-16(22)15-14(18)11(2)21(3)20-15/h4-7,13H,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyVNSCGJKMYQSIEC-UHFFFAOYSA-N
XLogP2.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123
2-[[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243014
2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119242821
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119233638
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid
CID 120526736
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 122107909) is 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)c2nn(C)c(C)c2Cl)C(=O)O)c1.
What is the InChIKey of 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is VNSCGJKMYQSIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-10-5-4-6-12(7-10)8-13(17(23)24)9-19-16(22)15-14(18)11(2)21(3)20-15/h4-7,13H,8-9H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 349.82 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 122107909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).