3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid

C20H27N3O3 — CID 120541354

IUPAC3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid
SMILESCCc1c(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)cnn1C(C)(C)C
InChIInChI=1S/C20H27N3O3/c1-6-17-16(12-21-23(17)20(3,4)5)18(24)22-15-9-7-14(8-10-15)11-13(2)19(25)26/h7-10,12-13H,6,11H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyXODVJPHBRBXYST-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.72
Rot. Bonds6

About 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid

3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid (PubChem CID 120541354) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid
PubChem CID120541354
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid
SMILESCCc1c(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)cnn1C(C)(C)C
InChIInChI=1S/C20H27N3O3/c1-6-17-16(12-21-23(17)20(3,4)5)18(24)22-15-9-7-14(8-10-15)11-13(2)19(25)26/h7-10,12-13H,6,11H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyXODVJPHBRBXYST-UHFFFAOYSA-N
XLogP3.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224325
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
CID 120605053
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
CID 120566661
2-[5-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]indol-1-yl]acetic acid
CID 119235427
1-tert-butyl-5-ethyl-N-[2-(methylamino)propyl]pyrazole-4-carboxamide
CID 120826921
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 120566660
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 120541350
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 119526238
4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247083
(2R)-2-methyl-3-[4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]propanoic acid
CID 129401452
2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid
CID 120540952

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid (CID 120541354) is 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid is CCc1c(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)cnn1C(C)(C)C.
What is the InChIKey of 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid?
The InChIKey is XODVJPHBRBXYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-6-17-16(12-21-23(17)20(3,4)5)18(24)22-15-9-7-14(8-10-15)11-13(2)19(25)26/h7-10,12-13H,6,11H2,1-5H3,(H,22,24)(H,25,26).
What are the key properties of 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid?
3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).