5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde

C11H15ClN2O4S — CID 55062351

IUPAC5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1C=O
InChIInChI=1S/C11H15ClN2O4S/c1-11(3-4-19(16,17)7-11)14-10(12)8(5-15)9(13-14)6-18-2/h5H,3-4,6-7H2,1-2H3
InChIKeyNKJJDGXNHKFQTP-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.03
Rot. Bonds4

About 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde

5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (PubChem CID 55062351) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
PubChem CID55062351
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1C=O
InChIInChI=1S/C11H15ClN2O4S/c1-11(3-4-19(16,17)7-11)14-10(12)8(5-15)9(13-14)6-18-2/h5H,3-4,6-7H2,1-2H3
InChIKeyNKJJDGXNHKFQTP-UHFFFAOYSA-N
XLogP1.03
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (CID 55062351) is 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is COCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is NKJJDGXNHKFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-11(3-4-19(16,17)7-11)14-10(12)8(5-15)9(13-14)6-18-2/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 306.77 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 55062351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).