3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid

C10H9ClN4O2 — CID 115056445

IUPAC3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid
SMILESNc1nn(-c2cccc(Cl)c2)c(N)c1C(=O)O
InChIInChI=1S/C10H9ClN4O2/c11-5-2-1-3-6(4-5)15-9(13)7(10(16)17)8(12)14-15/h1-4H,13H2,(H2,12,14)(H,16,17)
InChIKeyIFULITMSGZGWFX-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.39
Rot. Bonds2

About 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid

3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid (PubChem CID 115056445) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid
PubChem CID115056445
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid
SMILESNc1nn(-c2cccc(Cl)c2)c(N)c1C(=O)O
InChIInChI=1S/C10H9ClN4O2/c11-5-2-1-3-6(4-5)15-9(13)7(10(16)17)8(12)14-15/h1-4H,13H2,(H2,12,14)(H,16,17)
InChIKeyIFULITMSGZGWFX-UHFFFAOYSA-N
XLogP1.39
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid (CID 115056445) is 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid is Nc1nn(-c2cccc(Cl)c2)c(N)c1C(=O)O.
What is the InChIKey of 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is IFULITMSGZGWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-5-2-1-3-6(4-5)15-9(13)7(10(16)17)8(12)14-15/h1-4H,13H2,(H2,12,14)(H,16,17).
What are the key properties of 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid?
3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 115056445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).