4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole

C12H21IN2O3 — CID 104568877

IUPAC4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
SMILESCOCCOCCOCCn1nc(C)c(I)c1C
InChIInChI=1S/C12H21IN2O3/c1-10-12(13)11(2)15(14-10)4-5-17-8-9-18-7-6-16-3/h4-9H2,1-3H3
InChIKeyNDYYDDUTCDWCPN-UHFFFAOYSA-N
MW368.22 g/mol
LogP1.78
Rot. Bonds9

About 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole

4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole (PubChem CID 104568877) has the molecular formula C12H21IN2O3 and a molecular weight of 368.22 g/mol. Its IUPAC name is 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
PubChem CID104568877
Molecular FormulaC12H21IN2O3
Molecular Weight368.22 g/mol
Exact Mass368.06
IUPAC Name4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
SMILESCOCCOCCOCCn1nc(C)c(I)c1C
InChIInChI=1S/C12H21IN2O3/c1-10-12(13)11(2)15(14-10)4-5-17-8-9-18-7-6-16-3/h4-9H2,1-3H3
InChIKeyNDYYDDUTCDWCPN-UHFFFAOYSA-N
XLogP1.78
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 79785419
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104565540
4-iodo-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole
CID 112592599
4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104567000
4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79785606
1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 103181656
1-ethyl-4-iodo-3,5-dimethylpyrazole
CID 51063680
1-[1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 103183818
2-[2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]ethoxy]ethanol
CID 61071648
4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104565657
4-(1-chloropropyl)-1-(2-methoxyethyl)-3,5-dimethylpyrazole
CID 62730924
2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 103412797

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole (CID 104568877) is 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole is COCCOCCOCCn1nc(C)c(I)c1C.
What is the InChIKey of 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The InChIKey is NDYYDDUTCDWCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IN2O3/c1-10-12(13)11(2)15(14-10)4-5-17-8-9-18-7-6-16-3/h4-9H2,1-3H3.
What are the key properties of 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole has a molecular weight of 368.22 g/mol, XLogP of 1.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 104568877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).