1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid

C18H23N3O3 — CID 19504978

IUPAC1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C)c1ccc(C(C)NC(=O)C(C)n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C18H23N3O3/c1-11(2)14-5-7-15(8-6-14)12(3)20-17(22)13(4)21-10-16(9-19-21)18(23)24/h5-13H,1-4H3,(H,20,22)(H,23,24)
InChIKeyWIYGXBVEQXXLKK-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.14
Rot. Bonds6

About 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid

1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19504978) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19504978
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C)c1ccc(C(C)NC(=O)C(C)n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C18H23N3O3/c1-11(2)14-5-7-15(8-6-14)12(3)20-17(22)13(4)21-10-16(9-19-21)18(23)24/h5-13H,1-4H3,(H,20,22)(H,23,24)
InChIKeyWIYGXBVEQXXLKK-UHFFFAOYSA-N
XLogP3.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[1-(4-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505011
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
1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622412
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504919
1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504874
1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504980
1-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622504
1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505060
N-[1-(4-bromophenyl)ethyl]-2-pyrazol-1-ylpropanamide
CID 47156459
1-butan-2-ylpyrazole-4-carboxylic acid
CID 61272060
1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505087

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid (CID 19504978) is 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid is CC(C)c1ccc(C(C)NC(=O)C(C)n2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is WIYGXBVEQXXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(2)14-5-7-15(8-6-14)12(3)20-17(22)13(4)21-10-16(9-19-21)18(23)24/h5-13H,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid?
1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19504978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).