5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid

C24H26N2O4 — CID 10716309

IUPAC5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N2O4/c1-4-13-26-20(21(24(29)30)22(25-26)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23(27)28/h5-12,15H,4,13-14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyFBPHXLSMDYRNLG-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.07
Rot. Bonds8

About 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid

5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid (PubChem CID 10716309) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
PubChem CID10716309
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N2O4/c1-4-13-26-20(21(24(29)30)22(25-26)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23(27)28/h5-12,15H,4,13-14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyFBPHXLSMDYRNLG-UHFFFAOYSA-N
XLogP5.07
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid (CID 10716309) is 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid is CCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid?
The InChIKey is FBPHXLSMDYRNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-13-26-20(21(24(29)30)22(25-26)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23(27)28/h5-12,15H,4,13-14H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid?
5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 10716309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).