2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C21H22ClN3O2 — CID 58071766

IUPAC2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NCc3ccc(Cl)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H22ClN3O2/c1-14-20(11-21(26)27)15(2)25(24-14)13-17-5-9-19(10-6-17)23-12-16-3-7-18(22)8-4-16/h3-10,23H,11-13H2,1-2H3,(H,26,27)
InChIKeyLJGBZJNLMVROFN-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.44
Rot. Bonds7

About 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071766) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071766
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NCc3ccc(Cl)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H22ClN3O2/c1-14-20(11-21(26)27)15(2)25(24-14)13-17-5-9-19(10-6-17)23-12-16-3-7-18(22)8-4-16/h3-10,23H,11-13H2,1-2H3,(H,26,27)
InChIKeyLJGBZJNLMVROFN-UHFFFAOYSA-N
XLogP4.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071766) is 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NCc3ccc(Cl)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is LJGBZJNLMVROFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-20(11-21(26)27)15(2)25(24-14)13-17-5-9-19(10-6-17)23-12-16-3-7-18(22)8-4-16/h3-10,23H,11-13H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 383.88 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-chlorophenyl)methylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).