3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde

C18H18ClF2N3O2 — CID 90434234

IUPAC3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1=C(c2ccnn2CC(F)F)CCCC1
InChIInChI=1S/C18H18ClF2N3O2/c19-15-7-22-8-17(14(15)10-25)26-11-12-3-1-2-4-13(12)16-5-6-23-24(16)9-18(20)21/h5-8,10,18H,1-4,9,11H2
InChIKeyVDGRNMQYBCLVPH-UHFFFAOYSA-N
MW381.81 g/mol
LogP4.42
Rot. Bonds7

About 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde

3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (PubChem CID 90434234) has the molecular formula C18H18ClF2N3O2 and a molecular weight of 381.81 g/mol. Its IUPAC name is 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
PubChem CID90434234
Molecular FormulaC18H18ClF2N3O2
Molecular Weight381.81 g/mol
Exact Mass381.11
IUPAC Name3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1=C(c2ccnn2CC(F)F)CCCC1
InChIInChI=1S/C18H18ClF2N3O2/c19-15-7-22-8-17(14(15)10-25)26-11-12-3-1-2-4-13(12)16-5-6-23-24(16)9-18(20)21/h5-8,10,18H,1-4,9,11H2
InChIKeyVDGRNMQYBCLVPH-UHFFFAOYSA-N
XLogP4.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 54.42
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 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (CID 90434234) is 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is O=Cc1c(Cl)cncc1OCC1=C(c2ccnn2CC(F)F)CCCC1.
What is the InChIKey of 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is VDGRNMQYBCLVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O2/c19-15-7-22-8-17(14(15)10-25)26-11-12-3-1-2-4-13(12)16-5-6-23-24(16)9-18(20)21/h5-8,10,18H,1-4,9,11H2.
What are the key properties of 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 381.81 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 90434234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).