4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid

C18H23N3O3 — CID 75497734

IUPAC4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
SMILESCCCn1nc(C)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C18H23N3O3/c1-5-10-21-13(3)16(12(2)19-21)17(22)20(4)11-14-6-8-15(9-7-14)18(23)24/h6-9H,5,10-11H2,1-4H3,(H,23,24)
InChIKeyQSODCWOKLHOPLG-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.88
Rot. Bonds6

About 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid

4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid (PubChem CID 75497734) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
PubChem CID75497734
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
SMILESCCCn1nc(C)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C18H23N3O3/c1-5-10-21-13(3)16(12(2)19-21)17(22)20(4)11-14-6-8-15(9-7-14)18(23)24/h6-9H,5,10-11H2,1-4H3,(H,23,24)
InChIKeyQSODCWOKLHOPLG-UHFFFAOYSA-N
XLogP2.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[(4-methoxyphenyl)methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 29219521
4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 60978715
1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 39858414
1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 35591804
4-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 19454035
5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221969
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61194167
1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide
CID 111750813
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
CID 46990531

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid (CID 75497734) is 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid is CCCn1nc(C)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid?
The InChIKey is QSODCWOKLHOPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-10-21-13(3)16(12(2)19-21)17(22)20(4)11-14-6-8-15(9-7-14)18(23)24/h6-9H,5,10-11H2,1-4H3,(H,23,24).
What are the key properties of 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid?
4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 75497734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).