4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid

C11H10ClN3O2 — CID 114274520

IUPAC4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CNc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c12-8-1-3-9(4-2-8)13-5-7-6-14-15-10(7)11(16)17/h1-4,6,13H,5H2,(H,14,15)(H,16,17)
InChIKeyXYBPUIOCHOUQPU-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.37
Rot. Bonds4

About 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid

4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 114274520) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID114274520
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CNc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c12-8-1-3-9(4-2-8)13-5-7-6-14-15-10(7)11(16)17/h1-4,6,13H,5H2,(H,14,15)(H,16,17)
InChIKeyXYBPUIOCHOUQPU-UHFFFAOYSA-N
XLogP2.37
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274531
4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274537
4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid
CID 166389044
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzamide
CID 43663501
4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274527
N-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzamide
CID 43683696
4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274566
6-[(4-chloroanilino)methyl]pyridine-2-carboxylic acid
CID 106904394
2-[(4-chloroanilino)methyl]benzamide
CID 28580780
tert-butyl N-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]carbamate
CID 103818455
4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274567
1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one
CID 68724492

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid (CID 114274520) is 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CNc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is XYBPUIOCHOUQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-8-1-3-9(4-2-8)13-5-7-6-14-15-10(7)11(16)17/h1-4,6,13H,5H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid?
4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 114274520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).