2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

C25H29N3O3 — CID 58071688

IUPAC2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccccc3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C25H29N3O3/c1-4-8-22-21(15-23(29)30)24(17(2)3)28(27-22)16-18-11-13-20(14-12-18)26-25(31)19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15-16H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyAHDHIBQLXZTJHQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.89
Rot. Bonds9

About 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (PubChem CID 58071688) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
PubChem CID58071688
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccccc3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C25H29N3O3/c1-4-8-22-21(15-23(29)30)24(17(2)3)28(27-22)16-18-11-13-20(14-12-18)26-25(31)19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15-16H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyAHDHIBQLXZTJHQ-UHFFFAOYSA-N
XLogP4.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (CID 58071688) is 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is CCCc1nn(Cc2ccc(NC(=O)c3ccccc3)cc2)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The InChIKey is AHDHIBQLXZTJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-8-22-21(15-23(29)30)24(17(2)3)28(27-22)16-18-11-13-20(14-12-18)26-25(31)19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15-16H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid has a molecular weight of 419.53 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).