5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde

C9H7N3O — CID 82411716

IUPAC5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(-c2cncnc2)[nH]1
InChIInChI=1S/C9H7N3O/c13-5-8-1-2-9(12-8)7-3-10-6-11-4-7/h1-6,12H
InChIKeyHWTOIPYWRFTIOF-UHFFFAOYSA-N
MW173.18 g/mol
LogP1.28
Rot. Bonds2

About 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde

5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde (PubChem CID 82411716) has the molecular formula C9H7N3O and a molecular weight of 173.18 g/mol. Its IUPAC name is 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde
PubChem CID82411716
Molecular FormulaC9H7N3O
Molecular Weight173.18 g/mol
Exact Mass173.06
IUPAC Name5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(-c2cncnc2)[nH]1
InChIInChI=1S/C9H7N3O/c13-5-8-1-2-9(12-8)7-3-10-6-11-4-7/h1-6,12H
InChIKeyHWTOIPYWRFTIOF-UHFFFAOYSA-N
XLogP1.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-1H-pyrrole-2-carbaldehyde
CID 82382889
5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde
CID 82397817
5-iodo-1H-pyrrole-2-carbaldehyde
CID 15321733
5-(5-aminothiophen-2-yl)-1H-pyrrole-2-carbaldehyde
CID 102142272
6-pyrimidin-5-yl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106516207
5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde
CID 87883729
6-pyridin-3-yl-1H-indole-2-carbaldehyde
CID 142373013
5-(5-nitrothiophen-2-yl)-1H-pyrrole-2-carbaldehyde
CID 102142270
5-(3-pyrimidin-5-ylphenyl)pyrimidine
CID 101127667
2-methyl-7-pyrimidin-5-ylnaphthalene-1-carbaldehyde
CID 88947041
ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate
CID 177345396
5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde
CID 139038081

Frequently Asked Questions

What is the IUPAC name of 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde (CID 82411716) is 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(-c2cncnc2)[nH]1.
What is the InChIKey of 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde?
The InChIKey is HWTOIPYWRFTIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-5-8-1-2-9(12-8)7-3-10-6-11-4-7/h1-6,12H.
What are the key properties of 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde?
5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde has a molecular weight of 173.18 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82411716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).