4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde

C10H9N3O2 — CID 82396958

IUPAC4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1cc(C(=O)c2c[nH]c(C=O)c2)n[nH]1
InChIInChI=1S/C10H9N3O2/c1-6-2-9(13-12-6)10(15)7-3-8(5-14)11-4-7/h2-5,11H,1H3,(H,12,13)
InChIKeyIBIPTHTYUIBXPY-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.09
Rot. Bonds3

About 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde

4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 82396958) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde
PubChem CID82396958
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1cc(C(=O)c2c[nH]c(C=O)c2)n[nH]1
InChIInChI=1S/C10H9N3O2/c1-6-2-9(13-12-6)10(15)7-3-8(5-14)11-4-7/h2-5,11H,1H3,(H,12,13)
InChIKeyIBIPTHTYUIBXPY-UHFFFAOYSA-N
XLogP1.09
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde (CID 82396958) is 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde is Cc1cc(C(=O)c2c[nH]c(C=O)c2)n[nH]1.
What is the InChIKey of 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is IBIPTHTYUIBXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-6-2-9(13-12-6)10(15)7-3-8(5-14)11-4-7/h2-5,11H,1H3,(H,12,13).
What are the key properties of 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde?
4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 203.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82396958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).