4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid

C22H24ClN3O2 — CID 122126819

IUPAC4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C22H24ClN3O2/c1-22(2,21(27)28)11-12-24-14-17-15-26(19-9-4-3-5-10-19)25-20(17)16-7-6-8-18(23)13-16/h3-10,13,15,24H,11-12,14H2,1-2H3,(H,27,28)
InChIKeyADMNHPANWWEEGZ-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.78
Rot. Bonds8

About 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid

4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126819) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126819
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C22H24ClN3O2/c1-22(2,21(27)28)11-12-24-14-17-15-26(19-9-4-3-5-10-19)25-20(17)16-7-6-8-18(23)13-16/h3-10,13,15,24H,11-12,14H2,1-2H3,(H,27,28)
InChIKeyADMNHPANWWEEGZ-UHFFFAOYSA-N
XLogP4.78
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one
CID 167933757
4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127105
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
2-(4-chloropyrazol-1-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-methylpropanamide
CID 19290303
4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287582
3-(3-chlorophenyl)-N-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 154929741
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]ethanone
CID 167980539
N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 17440547
2-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]ethanol
CID 17445531
2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 34881763
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119109290

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid (CID 122126819) is 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is ADMNHPANWWEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-22(2,21(27)28)11-12-24-14-17-15-26(19-9-4-3-5-10-19)25-20(17)16-7-6-8-18(23)13-16/h3-10,13,15,24H,11-12,14H2,1-2H3,(H,27,28).
What are the key properties of 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid?
4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 397.91 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).