5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

C11H17ClN2O2 — CID 62318258

IUPAC5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(CCC(C)C)c(Cl)c1C=O
InChIInChI=1S/C11H17ClN2O2/c1-8(2)4-5-14-11(12)9(6-15)10(13-14)7-16-3/h6,8H,4-5,7H2,1-3H3
InChIKeyWHSRQWHOBWVLIJ-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.54
Rot. Bonds6

About 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (PubChem CID 62318258) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
PubChem CID62318258
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(CCC(C)C)c(Cl)c1C=O
InChIInChI=1S/C11H17ClN2O2/c1-8(2)4-5-14-11(12)9(6-15)10(13-14)7-16-3/h6,8H,4-5,7H2,1-3H3
InChIKeyWHSRQWHOBWVLIJ-UHFFFAOYSA-N
XLogP2.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.54
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 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (CID 62318258) is 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is COCc1nn(CCC(C)C)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The InChIKey is WHSRQWHOBWVLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-8(2)4-5-14-11(12)9(6-15)10(13-14)7-16-3/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde has a molecular weight of 244.72 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methoxymethyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62318258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).