3-chloro-1-ethyl-4-propan-2-ylpyrazole

C8H13ClN2 — CID 123789660

IUPAC3-chloro-1-ethyl-4-propan-2-ylpyrazole
SMILESCCn1cc(C(C)C)c(Cl)n1
InChIInChI=1S/C8H13ClN2/c1-4-11-5-7(6(2)3)8(9)10-11/h5-6H,4H2,1-3H3
InChIKeyZCKNFAXWQCSZOW-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.68
Rot. Bonds2

About 3-chloro-1-ethyl-4-propan-2-ylpyrazole

3-chloro-1-ethyl-4-propan-2-ylpyrazole (PubChem CID 123789660) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 3-chloro-1-ethyl-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-chloro-1-ethyl-4-propan-2-ylpyrazole
PubChem CID123789660
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name3-chloro-1-ethyl-4-propan-2-ylpyrazole
SMILESCCn1cc(C(C)C)c(Cl)n1
InChIInChI=1S/C8H13ClN2/c1-4-11-5-7(6(2)3)8(9)10-11/h5-6H,4H2,1-3H3
InChIKeyZCKNFAXWQCSZOW-UHFFFAOYSA-N
XLogP2.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethyl-4-propan-2-ylpyrazole?
The IUPAC name of 3-chloro-1-ethyl-4-propan-2-ylpyrazole (CID 123789660) is 3-chloro-1-ethyl-4-propan-2-ylpyrazole.
What is the SMILES notation for 3-chloro-1-ethyl-4-propan-2-ylpyrazole?
The canonical SMILES for 3-chloro-1-ethyl-4-propan-2-ylpyrazole is CCn1cc(C(C)C)c(Cl)n1.
What is the InChIKey of 3-chloro-1-ethyl-4-propan-2-ylpyrazole?
The InChIKey is ZCKNFAXWQCSZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-4-11-5-7(6(2)3)8(9)10-11/h5-6H,4H2,1-3H3.
What are the key properties of 3-chloro-1-ethyl-4-propan-2-ylpyrazole?
3-chloro-1-ethyl-4-propan-2-ylpyrazole has a molecular weight of 172.66 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethyl-4-propan-2-ylpyrazole is sourced from PubChem (CID 123789660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).