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

C23H24ClN3O3 — CID 53346143

IUPAC2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)CCc3ccccc3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C23H24ClN3O3/c1-15-20(13-23(29)30)16(2)27(26-15)14-18-9-10-19(12-21(18)24)25-22(28)11-8-17-6-4-3-5-7-17/h3-7,9-10,12H,8,11,13-14H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyPJMOXSGLWKIHHL-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.40
Rot. Bonds8

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

2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 53346143) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID53346143
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)CCc3ccccc3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C23H24ClN3O3/c1-15-20(13-23(29)30)16(2)27(26-15)14-18-9-10-19(12-21(18)24)25-22(28)11-8-17-6-4-3-5-7-17/h3-7,9-10,12H,8,11,13-14H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyPJMOXSGLWKIHHL-UHFFFAOYSA-N
XLogP4.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 53346143) is 2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)CCc3ccccc3)cc2Cl)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is PJMOXSGLWKIHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-15-20(13-23(29)30)16(2)27(26-15)14-18-9-10-19(12-21(18)24)25-22(28)11-8-17-6-4-3-5-7-17/h3-7,9-10,12H,8,11,13-14H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 425.92 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53346143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).