1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

C19H25N3O3 — CID 19470667

IUPAC1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCC(NC(=O)CCn1ccc(C(=O)O)n1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H25N3O3/c1-13(14-5-7-15(8-6-14)19(2,3)4)20-17(23)10-12-22-11-9-16(21-22)18(24)25/h5-9,11,13H,10,12H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyRMIDFJAGXVRBGI-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.15
Rot. Bonds6

About 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470667) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470667
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCC(NC(=O)CCn1ccc(C(=O)O)n1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H25N3O3/c1-13(14-5-7-15(8-6-14)19(2,3)4)20-17(23)10-12-22-11-9-16(21-22)18(24)25/h5-9,11,13H,10,12H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyRMIDFJAGXVRBGI-UHFFFAOYSA-N
XLogP3.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
CID 19470585
1-[3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19621893
1-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624233
3-[3-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506544
1-[2-oxo-2-[1-(4-propylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19502144
1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19502242
N-[1-(4-tert-butylphenyl)ethyl]-5-hydroxypentanamide
CID 79198933
1-[(4-tert-butylphenoxy)methyl]-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 19273693
4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498617
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103
1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19624153
3-(4-tert-butylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 38016056

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470667) is 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is CC(NC(=O)CCn1ccc(C(=O)O)n1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is RMIDFJAGXVRBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(14-5-7-15(8-6-14)19(2,3)4)20-17(23)10-12-22-11-9-16(21-22)18(24)25/h5-9,11,13H,10,12H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).