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

C17H21N3O3 — CID 119243155

IUPAC2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2cn(C)nc2C)C(=O)O)c1
InChIInChI=1S/C17H21N3O3/c1-11-5-4-6-13(7-11)8-14(17(22)23)9-18-16(21)15-10-20(3)19-12(15)2/h4-7,10,14H,8-9H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyHDOIRCABWFXFPN-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.71
Rot. Bonds6

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

2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243155) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243155
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2cn(C)nc2C)C(=O)O)c1
InChIInChI=1S/C17H21N3O3/c1-11-5-4-6-13(7-11)8-14(17(22)23)9-18-16(21)15-10-20(3)19-12(15)2/h4-7,10,14H,8-9H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyHDOIRCABWFXFPN-UHFFFAOYSA-N
XLogP1.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909
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-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
N-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 95463957
2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242888
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526764
2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242818
(2S)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833607

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243155) is 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)c2cn(C)nc2C)C(=O)O)c1.
What is the InChIKey of 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is HDOIRCABWFXFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-5-4-6-13(7-11)8-14(17(22)23)9-18-16(21)15-10-20(3)19-12(15)2/h4-7,10,14H,8-9H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).