1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde

C16H13ClN2O2 — CID 43324048

IUPAC1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
SMILESCc1cc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)c(C)o1
InChIInChI=1S/C16H13ClN2O2/c1-10-7-15(11(2)21-10)16-12(9-20)8-19(18-16)14-5-3-13(17)4-6-14/h3-9H,1-2H3
InChIKeyKOPPIPHGUUQVPK-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.22
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde

1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde (PubChem CID 43324048) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
PubChem CID43324048
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
SMILESCc1cc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)c(C)o1
InChIInChI=1S/C16H13ClN2O2/c1-10-7-15(11(2)21-10)16-12(9-20)8-19(18-16)14-5-3-13(17)4-6-14/h3-9H,1-2H3
InChIKeyKOPPIPHGUUQVPK-UHFFFAOYSA-N
XLogP4.22
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43141199
1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine
CID 83217034
1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 43542683
3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 3728641
3-(2,5-dimethylfuran-3-yl)-1-ethylpyrazole-4-carbaldehyde
CID 61264346
1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde
CID 106758345
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
1-(4-chlorophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43439093
1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 61270908
3-(3-chlorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43324124
1-(4-chloro-3-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine
CID 83208519
1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
CID 91871478

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde (CID 43324048) is 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde is Cc1cc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)c(C)o1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is KOPPIPHGUUQVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-10-7-15(11(2)21-10)16-12(9-20)8-19(18-16)14-5-3-13(17)4-6-14/h3-9H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 300.75 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43324048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).