5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde

C17H20ClN3O2 — CID 175577798

IUPAC5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde
SMILESCOc1cc(-c2cc(C=O)nn2C2CCC(C)CC2)c(Cl)cn1
InChIInChI=1S/C17H20ClN3O2/c1-11-3-5-13(6-4-11)21-16(7-12(10-22)20-21)14-8-17(23-2)19-9-15(14)18/h7-11,13H,3-6H2,1-2H3
InChIKeySUJMCNIKZYNAPM-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.17
Rot. Bonds4

About 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde

5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde (PubChem CID 175577798) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde
PubChem CID175577798
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde
SMILESCOc1cc(-c2cc(C=O)nn2C2CCC(C)CC2)c(Cl)cn1
InChIInChI=1S/C17H20ClN3O2/c1-11-3-5-13(6-4-11)21-16(7-12(10-22)20-21)14-8-17(23-2)19-9-15(14)18/h7-11,13H,3-6H2,1-2H3
InChIKeySUJMCNIKZYNAPM-UHFFFAOYSA-N
XLogP4.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde?
The IUPAC name of 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde (CID 175577798) is 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde is COc1cc(-c2cc(C=O)nn2C2CCC(C)CC2)c(Cl)cn1.
What is the InChIKey of 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde?
The InChIKey is SUJMCNIKZYNAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-11-3-5-13(6-4-11)21-16(7-12(10-22)20-21)14-8-17(23-2)19-9-15(14)18/h7-11,13H,3-6H2,1-2H3.
What are the key properties of 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde?
5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde has a molecular weight of 333.82 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 175577798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).