5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile

C9H12ClN3O — CID 63789513

IUPAC5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile
SMILESCCCn1nc(COC)c(C#N)c1Cl
InChIInChI=1S/C9H12ClN3O/c1-3-4-13-9(10)7(5-11)8(12-13)6-14-2/h3-4,6H2,1-2H3
InChIKeyPWAHOLFQWUVXFO-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.96
Rot. Bonds4

About 5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile

5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile (PubChem CID 63789513) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile
PubChem CID63789513
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile
SMILESCCCn1nc(COC)c(C#N)c1Cl
InChIInChI=1S/C9H12ClN3O/c1-3-4-13-9(10)7(5-11)8(12-13)6-14-2/h3-4,6H2,1-2H3
InChIKeyPWAHOLFQWUVXFO-UHFFFAOYSA-N
XLogP1.96
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile (CID 63789513) is 5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile is CCCn1nc(COC)c(C#N)c1Cl.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile?
The InChIKey is PWAHOLFQWUVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-3-4-13-9(10)7(5-11)8(12-13)6-14-2/h3-4,6H2,1-2H3.
What are the key properties of 5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile?
5-chloro-3-(methoxymethyl)-1-propylpyrazole-4-carbonitrile has a molecular weight of 213.67 g/mol, XLogP of 1.96, 4 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-propylpyrazole-4-carbonitrile is sourced from PubChem (CID 63789513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).