5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid

C14H16ClN3O2 — CID 104891430

IUPAC5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESC[C@H](NCc1c(C(=O)O)cnn1C)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-9(10-4-3-5-11(15)6-10)16-8-13-12(14(19)20)7-17-18(13)2/h3-7,9,16H,8H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyPROMKSWBVOGOPV-VIFPVBQESA-N
MW293.75 g/mol
LogP2.62
Rot. Bonds5

About 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 104891430) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID104891430
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESC[C@H](NCc1c(C(=O)O)cnn1C)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-9(10-4-3-5-11(15)6-10)16-8-13-12(14(19)20)7-17-18(13)2/h3-7,9,16H,8H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyPROMKSWBVOGOPV-VIFPVBQESA-N
XLogP2.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434
(1S)-1-(3-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 81372486
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891443
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700279
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172
2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259212
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631545
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904845
1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631245

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 104891430) is 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid is C[C@H](NCc1c(C(=O)O)cnn1C)c1cccc(Cl)c1.
What is the InChIKey of 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is PROMKSWBVOGOPV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-9(10-4-3-5-11(15)6-10)16-8-13-12(14(19)20)7-17-18(13)2/h3-7,9,16H,8H2,1-2H3,(H,19,20)/t9-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 104891430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).