4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid

C22H23N3O3 — CID 166396192

IUPAC4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)C(Cc2ccccc2)Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C22H23N3O3/c1-25-20(22(27)28)19(15-24-25)14-23-21(26)18(12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,27,28)
InChIKeyCIMSDNUEGKAJMX-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.84
Rot. Bonds8

About 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid

4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166396192) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166396192
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)C(Cc2ccccc2)Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C22H23N3O3/c1-25-20(22(27)28)19(15-24-25)14-23-21(26)18(12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,27,28)
InChIKeyCIMSDNUEGKAJMX-UHFFFAOYSA-N
XLogP2.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167812674
4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167919345
4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167896020
(2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide
CID 106047350
1-methyl-4-[[[4-(6-methylpyridazin-3-yl)benzoyl]amino]methyl]pyrazole-5-carboxylic acid
CID 167822125
1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid
CID 166253855
1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216611
4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166369316
4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122008021
2-(aminomethyl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 63293627
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-phenylbutanamide
CID 79524022
N-ethyl-2-hydroxy-3-phenylpropanamide
CID 13215108

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (CID 166396192) is 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(CNC(=O)C(Cc2ccccc2)Cc2ccccc2)c1C(=O)O.
What is the InChIKey of 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is CIMSDNUEGKAJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-25-20(22(27)28)19(15-24-25)14-23-21(26)18(12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166396192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).