1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine

C19H31I2N5O — CID 157166666

IUPAC1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine
SMILESCCCCn1cc(I)c(C)n1.Cc1nn(CCCN2CCOCC2)cc1I
InChIInChI=1S/C11H18IN3O.C8H13IN2/c1-10-11(12)9-15(13-10)4-2-3-14-5-7-16-8-6-14;1-3-4-5-11-6-8(9)7(2)10-11/h9H,2-8H2,1H3;6H,3-5H2,1-2H3
InChIKeyAMZLAHCCFLYOHL-UHFFFAOYSA-N
MW599.30 g/mol
LogP4.11
Rot. Bonds7

About 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine

1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine (PubChem CID 157166666) has the molecular formula C19H31I2N5O and a molecular weight of 599.30 g/mol. Its IUPAC name is 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine.

Molecular Properties

Compound Name1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine
PubChem CID157166666
Molecular FormulaC19H31I2N5O
Molecular Weight599.30 g/mol
Exact Mass599.06
IUPAC Name1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine
SMILESCCCCn1cc(I)c(C)n1.Cc1nn(CCCN2CCOCC2)cc1I
InChIInChI=1S/C11H18IN3O.C8H13IN2/c1-10-11(12)9-15(13-10)4-2-3-14-5-7-16-8-6-14;1-3-4-5-11-6-8(9)7(2)10-11/h9H,2-8H2,1H3;6H,3-5H2,1-2H3
InChIKeyAMZLAHCCFLYOHL-UHFFFAOYSA-N
XLogP4.11
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butane;4-butylmorpholine
CID 177152600
4-hexylmorpholine
CID 3614751
1-(3-morpholin-4-ylpropyl)pyrazol-3-amine
CID 63310505
1-butylpyrrolidine;1,4-dioxane
CID 159502773
3,4-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 25246712
4-butylmorpholine;N,N-dimethylformamide
CID 178173228
4-[3-(4-nitrosopyrazol-1-yl)propyl]morpholine
CID 123742867
N-(3-morpholin-4-ylpropyl)-2-propylpyrazolo[3,4-d]pyrimidin-6-amine
CID 141189467
4-hexyl-1,4-oxazepane
CID 166849903
4-butylmorpholine;ethane;N-ethyl-N-methylformamide
CID 156802754
N-[[1-(3-morpholin-4-ylpropyl)imidazol-4-yl]methyl]ethanamine
CID 114203930
4-[3-[4-(4-bromophenyl)triazol-1-yl]propyl]morpholine
CID 50852596

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine?
The IUPAC name of 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine (CID 157166666) is 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine.
What is the SMILES notation for 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine?
The canonical SMILES for 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine is CCCCn1cc(I)c(C)n1.Cc1nn(CCCN2CCOCC2)cc1I.
What is the InChIKey of 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine?
The InChIKey is AMZLAHCCFLYOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O.C8H13IN2/c1-10-11(12)9-15(13-10)4-2-3-14-5-7-16-8-6-14;1-3-4-5-11-6-8(9)7(2)10-11/h9H,2-8H2,1H3;6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine?
1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine has a molecular weight of 599.30 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-iodo-3-methylpyrazole;4-[3-(4-iodo-3-methylpyrazol-1-yl)propyl]morpholine is sourced from PubChem (CID 157166666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).