5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid

C11H10ClN3O2 — CID 82589276

IUPAC5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESNc1cc(C(=O)O)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C11H10ClN3O2/c12-8-3-1-2-7(4-8)6-15-10(13)5-9(14-15)11(16)17/h1-5H,6,13H2,(H,16,17)
InChIKeyLHSAHPFCAQLVBA-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.87
Rot. Bonds3

About 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid

5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 82589276) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID82589276
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESNc1cc(C(=O)O)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C11H10ClN3O2/c12-8-3-1-2-7(4-8)6-15-10(13)5-9(14-15)11(16)17/h1-5H,6,13H2,(H,16,17)
InChIKeyLHSAHPFCAQLVBA-UHFFFAOYSA-N
XLogP1.87
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-(3-chlorophenyl)pyrazole-3-carboxylic acid
CID 82116964
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
6-amino-2-[(3-chlorophenyl)methyl]pyridazin-3-one
CID 116788203
1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 53396775
4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 83897709
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 82589221
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122052717
(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate
CID 117215464
1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 95482965
1-benzyl-3-(2,4-dichlorophenyl)pyrazol-5-amine
CID 43381349
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid (CID 82589276) is 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid is Nc1cc(C(=O)O)nn1Cc1cccc(Cl)c1.
What is the InChIKey of 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is LHSAHPFCAQLVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-8-3-1-2-7(4-8)6-15-10(13)5-9(14-15)11(16)17/h1-5H,6,13H2,(H,16,17).
What are the key properties of 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid?
5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 82589276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).