5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid

C14H16ClN3O2 — CID 63758433

IUPAC5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NC(C)c2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C14H16ClN3O2/c1-8(10-6-4-5-7-11(10)15)16-13-12(14(19)20)9(2)17-18(13)3/h4-8,16H,1-3H3,(H,19,20)
InChIKeyWBOBYUCVBKLVNH-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.25
Rot. Bonds4

About 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid

5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63758433) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63758433
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NC(C)c2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C14H16ClN3O2/c1-8(10-6-4-5-7-11(10)15)16-13-12(14(19)20)9(2)17-18(13)3/h4-8,16H,1-3H3,(H,19,20)
InChIKeyWBOBYUCVBKLVNH-UHFFFAOYSA-N
XLogP3.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-chlorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62711194
2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569922
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8599075
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
2-[1-(2-chlorophenyl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 62711356
5-(2-aminopropanoylamino)-1,3-dimethylpyrazole-4-carboxylic acid
CID 110478911
(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81378218
5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63757585
N-[1-(2-chlorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78880599
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid
CID 79439189
(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 97233551

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid (CID 63758433) is 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(NC(C)c2ccccc2Cl)c1C(=O)O.
What is the InChIKey of 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is WBOBYUCVBKLVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-8(10-6-4-5-7-11(10)15)16-13-12(14(19)20)9(2)17-18(13)3/h4-8,16H,1-3H3,(H,19,20).
What are the key properties of 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63758433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).