1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde

C9H9N3O — CID 122163574

IUPAC1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde
SMILESCn1cc(-n2ccc(C=O)c2)cn1
InChIInChI=1S/C9H9N3O/c1-11-6-9(4-10-11)12-3-2-8(5-12)7-13/h2-7H,1H3
InChIKeyMISJBFIEJTZSMH-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.02
Rot. Bonds2

About 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde

1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde (PubChem CID 122163574) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde
PubChem CID122163574
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde
SMILESCn1cc(-n2ccc(C=O)c2)cn1
InChIInChI=1S/C9H9N3O/c1-11-6-9(4-10-11)12-3-2-8(5-12)7-13/h2-7H,1H3
InChIKeyMISJBFIEJTZSMH-UHFFFAOYSA-N
XLogP1.02
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde (CID 122163574) is 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde is Cn1cc(-n2ccc(C=O)c2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde?
The InChIKey is MISJBFIEJTZSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-11-6-9(4-10-11)12-3-2-8(5-12)7-13/h2-7H,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde?
1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde has a molecular weight of 175.19 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 122163574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).