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

C21H23N3O2 — CID 53346142

IUPAC2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NCc3ccccc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H23N3O2/c1-15-20(12-21(25)26)16(2)24(23-15)14-18-8-10-19(11-9-18)22-13-17-6-4-3-5-7-17/h3-11,22H,12-14H2,1-2H3,(H,25,26)
InChIKeyJKCXOXMMDCOZRF-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.79
Rot. Bonds7

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

2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 53346142) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID53346142
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NCc3ccccc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H23N3O2/c1-15-20(12-21(25)26)16(2)24(23-15)14-18-8-10-19(11-9-18)22-13-17-6-4-3-5-7-17/h3-11,22H,12-14H2,1-2H3,(H,25,26)
InChIKeyJKCXOXMMDCOZRF-UHFFFAOYSA-N
XLogP3.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 53346142) is 2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NCc3ccccc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is JKCXOXMMDCOZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-20(12-21(25)26)16(2)24(23-15)14-18-8-10-19(11-9-18)22-13-17-6-4-3-5-7-17/h3-11,22H,12-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 349.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53346142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).