1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde

C11H12ClN3O — CID 66408789

IUPAC1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde
SMILESCc1nn(C)c(Cn2ccc(C=O)c2)c1Cl
InChIInChI=1S/C11H12ClN3O/c1-8-11(12)10(14(2)13-8)6-15-4-3-9(5-15)7-16/h3-5,7H,6H2,1-2H3
InChIKeyFCAUQXGFXULFPR-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.04
Rot. Bonds3

About 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde

1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde (PubChem CID 66408789) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde
PubChem CID66408789
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde
SMILESCc1nn(C)c(Cn2ccc(C=O)c2)c1Cl
InChIInChI=1S/C11H12ClN3O/c1-8-11(12)10(14(2)13-8)6-15-4-3-9(5-15)7-16/h3-5,7H,6H2,1-2H3
InChIKeyFCAUQXGFXULFPR-UHFFFAOYSA-N
XLogP2.04
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.04
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-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde (CID 66408789) is 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde is Cc1nn(C)c(Cn2ccc(C=O)c2)c1Cl.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is FCAUQXGFXULFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-8-11(12)10(14(2)13-8)6-15-4-3-9(5-15)7-16/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde?
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 237.69 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 66408789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).