4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole

C11H19ClN2O — CID 62731648

IUPAC4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole
SMILESCOCCCn1nc(C)c(C(C)Cl)c1C
InChIInChI=1S/C11H19ClN2O/c1-8(12)11-9(2)13-14(10(11)3)6-5-7-15-4/h8H,5-7H2,1-4H3
InChIKeyNEIBNAFUQJELTH-UHFFFAOYSA-N
MW230.74 g/mol
LogP2.84
Rot. Bonds5

About 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole

4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole (PubChem CID 62731648) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole
PubChem CID62731648
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC Name4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole
SMILESCOCCCn1nc(C)c(C(C)Cl)c1C
InChIInChI=1S/C11H19ClN2O/c1-8(12)11-9(2)13-14(10(11)3)6-5-7-15-4/h8H,5-7H2,1-4H3
InChIKeyNEIBNAFUQJELTH-UHFFFAOYSA-N
XLogP2.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole
CID 83168709
N-[1-[1-(3-methoxypropyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 62731914
4-(1-chloropropyl)-1-(2-methoxyethyl)-3,5-dimethylpyrazole
CID 62730924
4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104567000
4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 79785419
1-[1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 103183818
N-[[1-(3-methoxypropyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 60925347
4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106730667
1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine
CID 104649593
4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole
CID 62731294
1-[1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 103183821
1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 104648864

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole (CID 62731648) is 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole is COCCCn1nc(C)c(C(C)Cl)c1C.
What is the InChIKey of 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole?
The InChIKey is NEIBNAFUQJELTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O/c1-8(12)11-9(2)13-14(10(11)3)6-5-7-15-4/h8H,5-7H2,1-4H3.
What are the key properties of 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole?
4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole has a molecular weight of 230.74 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 62731648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).