N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid

C23H26N4O5 — CID 17410122

IUPACN-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1ccc(CNCc2c(C)nn(-c3ccccc3)c2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H24N4O.C2H2O4/c1-15-21(16(2)25(24-15)20-7-5-4-6-8-20)14-22-13-18-9-11-19(12-10-18)23-17(3)26;3-1(4)2(5)6/h4-12,22H,13-14H2,1-3H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyIDKMCIUOHILQES-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.89
Rot. Bonds6

About N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid

N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid (PubChem CID 17410122) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid
PubChem CID17410122
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1ccc(CNCc2c(C)nn(-c3ccccc3)c2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H24N4O.C2H2O4/c1-15-21(16(2)25(24-15)20-7-5-4-6-8-20)14-22-13-18-9-11-19(12-10-18)23-17(3)26;3-1(4)2(5)6/h4-12,22H,13-14H2,1-3H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyIDKMCIUOHILQES-UHFFFAOYSA-N
XLogP2.89
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(dimethylamino)methyl]phenyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine
CID 8851232
N-[4-[2-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]phenyl]acetamide
CID 119114954
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
N-[3-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethyl]phenyl]acetamide
CID 119164766
3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724
N-[(4-bromophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106227
5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107303026
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
(4-acetamidophenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 51868857
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64571084
2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 175229448
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 103605624

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid?
The IUPAC name of N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid (CID 17410122) is N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid.
What is the SMILES notation for N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid?
The canonical SMILES for N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid is CC(=O)Nc1ccc(CNCc2c(C)nn(-c3ccccc3)c2C)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid?
The InChIKey is IDKMCIUOHILQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.C2H2O4/c1-15-21(16(2)25(24-15)20-7-5-4-6-8-20)14-22-13-18-9-11-19(12-10-18)23-17(3)26;3-1(4)2(5)6/h4-12,22H,13-14H2,1-3H3,(H,23,26);(H,3,4)(H,5,6).
What are the key properties of N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid?
N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid has a molecular weight of 438.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid is sourced from PubChem (CID 17410122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).