4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid

C18H23N3O3 — CID 19498617

IUPAC4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(NC(=O)c1cn(C)nc1C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H23N3O3/c1-11(12-6-8-13(9-7-12)18(2,3)4)19-16(22)14-10-21(5)20-15(14)17(23)24/h6-11H,1-5H3,(H,19,22)(H,23,24)
InChIKeyKPSZGIXKCLKDOY-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.91
Rot. Bonds4

About 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19498617) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19498617
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(NC(=O)c1cn(C)nc1C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H23N3O3/c1-11(12-6-8-13(9-7-12)18(2,3)4)19-16(22)14-10-21(5)20-15(14)17(23)24/h6-11H,1-5H3,(H,19,22)(H,23,24)
InChIKeyKPSZGIXKCLKDOY-UHFFFAOYSA-N
XLogP2.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-N,4-N-bis[(1R)-1-phenylethyl]pyrazole-3,4-dicarboxamide
CID 29097432
3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 51853849
4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 19262736
N-[1-(4-tert-butylphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 133230614
4-amino-1-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 107863890
N-[1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 17173747
N-[(1S)-1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 42563511
3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120686590
1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470667
1-methyl-4-(1-morpholin-4-ylpropan-2-ylcarbamoyl)pyrazole-3-carboxylic acid
CID 19624112
3-(4-tert-butylphenyl)-1-methyl-N-[(1R)-1-phenylethyl]pyrazole-5-carboxamide
CID 93014229
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19498617) is 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid is CC(NC(=O)c1cn(C)nc1C(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is KPSZGIXKCLKDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(12-6-8-13(9-7-12)18(2,3)4)19-16(22)14-10-21(5)20-15(14)17(23)24/h6-11H,1-5H3,(H,19,22)(H,23,24).
What are the key properties of 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19498617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).