3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

C16H19N3O3 — CID 51853849

IUPAC3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCc1ccc([C@H](C)NC(=O)c2nn(C)cc2C(=O)O)cc1
InChIInChI=1S/C16H19N3O3/c1-4-11-5-7-12(8-6-11)10(2)17-15(20)14-13(16(21)22)9-19(3)18-14/h5-10H,4H2,1-3H3,(H,17,20)(H,21,22)/t10-/m0/s1
InChIKeyYZGGTDRZIQRXQK-JTQLQIEISA-N
MW301.35 g/mol
LogP2.17
Rot. Bonds5

About 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 51853849) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID51853849
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCc1ccc([C@H](C)NC(=O)c2nn(C)cc2C(=O)O)cc1
InChIInChI=1S/C16H19N3O3/c1-4-11-5-7-12(8-6-11)10(2)17-15(20)14-13(16(21)22)9-19(3)18-14/h5-10H,4H2,1-3H3,(H,17,20)(H,21,22)/t10-/m0/s1
InChIKeyYZGGTDRZIQRXQK-JTQLQIEISA-N
XLogP2.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.17
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
4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498617
3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19624001
1-methyl-3-[(4-propan-2-ylphenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 19496540
5-[1-(4-ethylphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120684793
4-amino-1-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 107863890
4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 19262736
3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid
CID 55049684
N-[1-(4-ethylphenyl)ethyl]pyridine-4-carboxamide
CID 6466147
3-amino-N-[1-(4-ethylphenyl)ethyl]pyridine-2-carboxamide
CID 104741215
4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698404
N-[1-(4-ethylphenyl)ethyl]-2-methylbenzamide
CID 17326783

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 51853849) is 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is CCc1ccc([C@H](C)NC(=O)c2nn(C)cc2C(=O)O)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is YZGGTDRZIQRXQK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-11-5-7-12(8-6-11)10(2)17-15(20)14-13(16(21)22)9-19(3)18-14/h5-10H,4H2,1-3H3,(H,17,20)(H,21,22)/t10-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 51853849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).