4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid

C22H24ClN3O2 — CID 119134544

IUPAC4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H24ClN3O2/c1-25(13-7-12-21(27)28)14-19-16-26(15-18-10-5-6-11-20(18)23)24-22(19)17-8-3-2-4-9-17/h2-6,8-11,16H,7,12-15H2,1H3,(H,27,28)
InChIKeyLSKQFBPEBXBDRD-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.55
Rot. Bonds9

About 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid

4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid (PubChem CID 119134544) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid
PubChem CID119134544
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H24ClN3O2/c1-25(13-7-12-21(27)28)14-19-16-26(15-18-10-5-6-11-20(18)23)24-22(19)17-8-3-2-4-9-17/h2-6,8-11,16H,7,12-15H2,1H3,(H,27,28)
InChIKeyLSKQFBPEBXBDRD-UHFFFAOYSA-N
XLogP4.55
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid?
The IUPAC name of 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid (CID 119134544) is 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1.
What is the InChIKey of 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid?
The InChIKey is LSKQFBPEBXBDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-25(13-7-12-21(27)28)14-19-16-26(15-18-10-5-6-11-20(18)23)24-22(19)17-8-3-2-4-9-17/h2-6,8-11,16H,7,12-15H2,1H3,(H,27,28).
What are the key properties of 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid?
4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid has a molecular weight of 397.91 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid is sourced from PubChem (CID 119134544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).