1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C19H25N3O3 — CID 19505011

IUPAC1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(NC(=O)C(C)n1cc(C(=O)O)cn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H25N3O3/c1-12(14-6-8-16(9-7-14)19(3,4)5)21-17(23)13(2)22-11-15(10-20-22)18(24)25/h6-13H,1-5H3,(H,21,23)(H,24,25)
InChIKeyRIPZAQOKHQTXQM-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.32
Rot. Bonds5

About 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19505011) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19505011
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(NC(=O)C(C)n1cc(C(=O)O)cn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H25N3O3/c1-12(14-6-8-16(9-7-14)19(3,4)5)21-17(23)13(2)22-11-15(10-20-22)18(24)25/h6-13H,1-5H3,(H,21,23)(H,24,25)
InChIKeyRIPZAQOKHQTXQM-UHFFFAOYSA-N
XLogP3.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid
CID 19504978
1-[1-[1-(2,5-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505031
1-[1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622483
2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 107903587
1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622412
(2R)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928603
(2S)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3-methylbutanamide
CID 61155319
1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504874
N-[(1S)-1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 42563511
N-[1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 17173747
1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504980
4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498617

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19505011) is 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CC(NC(=O)C(C)n1cc(C(=O)O)cn1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is RIPZAQOKHQTXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12(14-6-8-16(9-7-14)19(3,4)5)21-17(23)13(2)22-11-15(10-20-22)18(24)25/h6-13H,1-5H3,(H,21,23)(H,24,25).
What are the key properties of 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19505011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).