2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid

C21H25N5O3 — CID 53367784

IUPAC2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid
SMILESCc1nn(C)c(C)c1Cn1nc(C)c(NC(=O)Cc2ccccc2C(=O)O)c1C
InChIInChI=1S/C21H25N5O3/c1-12-18(14(3)25(5)23-12)11-26-15(4)20(13(2)24-26)22-19(27)10-16-8-6-7-9-17(16)21(28)29/h6-9H,10-11H2,1-5H3,(H,22,27)(H,28,29)
InChIKeyOHZIWXSHFDDADB-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.78
Rot. Bonds6

About 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid

2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 53367784) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID53367784
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid
SMILESCc1nn(C)c(C)c1Cn1nc(C)c(NC(=O)Cc2ccccc2C(=O)O)c1C
InChIInChI=1S/C21H25N5O3/c1-12-18(14(3)25(5)23-12)11-26-15(4)20(13(2)24-26)22-19(27)10-16-8-6-7-9-17(16)21(28)29/h6-9H,10-11H2,1-5H3,(H,22,27)(H,28,29)
InChIKeyOHZIWXSHFDDADB-UHFFFAOYSA-N
XLogP2.78
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496108
3-[5-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491983
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481204
2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid
CID 120551930
2-[3-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492028
3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19346499
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 62128820
3-oxo-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110473196
2-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119240253

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid (CID 53367784) is 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid is Cc1nn(C)c(C)c1Cn1nc(C)c(NC(=O)Cc2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is OHZIWXSHFDDADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-12-18(14(3)25(5)23-12)11-26-15(4)20(13(2)24-26)22-19(27)10-16-8-6-7-9-17(16)21(28)29/h6-9H,10-11H2,1-5H3,(H,22,27)(H,28,29).
What are the key properties of 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid?
2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 53367784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).