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

C25H29N3O3 — CID 58071655

IUPAC2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C25H29N3O3/c1-16-22(14-23(29)30)17(2)28(27-16)15-18-6-12-21(13-7-18)26-24(31)19-8-10-20(11-9-19)25(3,4)5/h6-13H,14-15H2,1-5H3,(H,26,31)(H,29,30)
InChIKeyRYZXAZCUPKWZTP-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.73
Rot. Bonds6

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

2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071655) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071655
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C25H29N3O3/c1-16-22(14-23(29)30)17(2)28(27-16)15-18-6-12-21(13-7-18)26-24(31)19-8-10-20(11-9-19)25(3,4)5/h6-13H,14-15H2,1-5H3,(H,26,31)(H,29,30)
InChIKeyRYZXAZCUPKWZTP-UHFFFAOYSA-N
XLogP4.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071655) is 2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is RYZXAZCUPKWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16-22(14-23(29)30)17(2)28(27-16)15-18-6-12-21(13-7-18)26-24(31)19-8-10-20(11-9-19)25(3,4)5/h6-13H,14-15H2,1-5H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 419.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).