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

C12H18ClN3O — CID 62655587

IUPAC1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde
SMILESCc1nn(C)c(Cl)c1CN1CCC(C=O)CC1
InChIInChI=1S/C12H18ClN3O/c1-9-11(12(13)15(2)14-9)7-16-5-3-10(8-17)4-6-16/h8,10H,3-7H2,1-2H3
InChIKeyRDUCWDQFEDVNSY-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.79
Rot. Bonds3

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

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde (PubChem CID 62655587) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde
PubChem CID62655587
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde
SMILESCc1nn(C)c(Cl)c1CN1CCC(C=O)CC1
InChIInChI=1S/C12H18ClN3O/c1-9-11(12(13)15(2)14-9)7-16-5-3-10(8-17)4-6-16/h8,10H,3-7H2,1-2H3
InChIKeyRDUCWDQFEDVNSY-UHFFFAOYSA-N
XLogP1.79
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.79
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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde (CID 62655587) is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde is Cc1nn(C)c(Cl)c1CN1CCC(C=O)CC1.
What is the InChIKey of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde?
The InChIKey is RDUCWDQFEDVNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9-11(12(13)15(2)14-9)7-16-5-3-10(8-17)4-6-16/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde?
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde has a molecular weight of 255.75 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 62655587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).