4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole

C9H15ClN2O — CID 122170565

IUPAC4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole
SMILESCCn1cc(Cl)c(COC(C)C)n1
InChIInChI=1S/C9H15ClN2O/c1-4-12-5-8(10)9(11-12)6-13-7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyYPQBUDRNQJTWHR-UHFFFAOYSA-N
MW202.68 g/mol
LogP2.48
Rot. Bonds4

About 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole

4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole (PubChem CID 122170565) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole
PubChem CID122170565
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC Name4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole
SMILESCCn1cc(Cl)c(COC(C)C)n1
InChIInChI=1S/C9H15ClN2O/c1-4-12-5-8(10)9(11-12)6-13-7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyYPQBUDRNQJTWHR-UHFFFAOYSA-N
XLogP2.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole?
The IUPAC name of 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole (CID 122170565) is 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole?
The canonical SMILES for 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole is CCn1cc(Cl)c(COC(C)C)n1.
What is the InChIKey of 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole?
The InChIKey is YPQBUDRNQJTWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c1-4-12-5-8(10)9(11-12)6-13-7(2)3/h5,7H,4,6H2,1-3H3.
What are the key properties of 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole?
4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole has a molecular weight of 202.68 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole is sourced from PubChem (CID 122170565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).