5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid

C16H12ClN5O3 — CID 167835315

IUPAC5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESO=C(O)C1c2cn[nH]c2CN1C(=O)c1cnn(-c2ccccc2Cl)c1
InChIInChI=1S/C16H12ClN5O3/c17-11-3-1-2-4-13(11)22-7-9(5-19-22)15(23)21-8-12-10(6-18-20-12)14(21)16(24)25/h1-7,14H,8H2,(H,18,20)(H,24,25)
InChIKeyVEQQTDXBPCROPH-UHFFFAOYSA-N
MW357.76 g/mol
LogP2.03
Rot. Bonds3

About 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid

5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid (PubChem CID 167835315) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
PubChem CID167835315
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESO=C(O)C1c2cn[nH]c2CN1C(=O)c1cnn(-c2ccccc2Cl)c1
InChIInChI=1S/C16H12ClN5O3/c17-11-3-1-2-4-13(11)22-7-9(5-19-22)15(23)21-8-12-10(6-18-20-12)14(21)16(24)25/h1-7,14H,8H2,(H,18,20)(H,24,25)
InChIKeyVEQQTDXBPCROPH-UHFFFAOYSA-N
XLogP2.03
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid (CID 167835315) is 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid is O=C(O)C1c2cn[nH]c2CN1C(=O)c1cnn(-c2ccccc2Cl)c1.
What is the InChIKey of 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The InChIKey is VEQQTDXBPCROPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c17-11-3-1-2-4-13(11)22-7-9(5-19-22)15(23)21-8-12-10(6-18-20-12)14(21)16(24)25/h1-7,14H,8H2,(H,18,20)(H,24,25).
What are the key properties of 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid has a molecular weight of 357.76 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid is sourced from PubChem (CID 167835315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).