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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Related Compounds

2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
N5-(4-methylphenyl)-1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxamide
CID 2744532
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
1-methyl-N-[4-(4-methylbenzoyl)phenyl]-3-propyl-1H-pyrazole-5-carboxamide
CID 985879
2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
CID 71624847
N-hydroxy-4-[[3-methyl-5-(4-methylphenyl)pyrazol-1-yl]methyl]benzamide
CID 145969789
N-hydroxy-4-[[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]methyl]benzamide
CID 145987492
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071661
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid
CID 58071671
2-[1-[[2-chloro-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071672
2-[3,5-Dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071679
2-[3,5-Diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689

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).