1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole

C12H21IN2O — CID 122170760

IUPAC1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole
SMILESCCCCOCc1nn(C(C)CC)cc1I
InChIInChI=1S/C12H21IN2O/c1-4-6-7-16-9-12-11(13)8-15(14-12)10(3)5-2/h8,10H,4-7,9H2,1-3H3
InChIKeyNAESIOWMTAYJMJ-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.78
Rot. Bonds7

About 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole

1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole (PubChem CID 122170760) has the molecular formula C12H21IN2O and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole.

Molecular Properties

Compound Name1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole
PubChem CID122170760
Molecular FormulaC12H21IN2O
Molecular Weight336.22 g/mol
Exact Mass336.07
IUPAC Name1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole
SMILESCCCCOCc1nn(C(C)CC)cc1I
InChIInChI=1S/C12H21IN2O/c1-4-6-7-16-9-12-11(13)8-15(14-12)10(3)5-2/h8,10H,4-7,9H2,1-3H3
InChIKeyNAESIOWMTAYJMJ-UHFFFAOYSA-N
XLogP3.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole
CID 95800580
1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole
CID 122170771
3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole
CID 122171847
1-butan-2-yl-5-(butoxymethyl)pyrazole
CID 122170917
4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole
CID 122170622
4-bromo-3-(butoxymethyl)-1-butylpyrazole
CID 122170669
4-bromo-3-(butoxymethyl)-1-propylpyrazole
CID 122170666
1-[(2S)-1-butoxypropan-2-yl]imidazole
CID 101426266
5-(butoxymethyl)-1-ethyl-4-iodopyrazole
CID 122170999
5-(butoxymethyl)-4-iodo-1-methylpyrazole
CID 122170998
3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
CID 122170414
1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole
CID 122171906

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole?
The IUPAC name of 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole (CID 122170760) is 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole.
What is the SMILES notation for 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole?
The canonical SMILES for 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole is CCCCOCc1nn(C(C)CC)cc1I.
What is the InChIKey of 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole?
The InChIKey is NAESIOWMTAYJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IN2O/c1-4-6-7-16-9-12-11(13)8-15(14-12)10(3)5-2/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole?
1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole has a molecular weight of 336.22 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole is sourced from PubChem (CID 122170760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).