1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole

C8H13IN2 — CID 95800580

IUPAC1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole
SMILESCC[C@@H](C)n1cc(I)c(C)n1
InChIInChI=1S/C8H13IN2/c1-4-6(2)11-5-8(9)7(3)10-11/h5-6H,4H2,1-3H3/t6-/m1/s1
InChIKeyNOSGHJUXMUBZGG-ZCFIWIBFSA-N
MW264.11 g/mol
LogP2.77
Rot. Bonds2

About 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole

1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole (PubChem CID 95800580) has the molecular formula C8H13IN2 and a molecular weight of 264.11 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole
PubChem CID95800580
Molecular FormulaC8H13IN2
Molecular Weight264.11 g/mol
Exact Mass264.01
IUPAC Name1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole
SMILESCC[C@@H](C)n1cc(I)c(C)n1
InChIInChI=1S/C8H13IN2/c1-4-6(2)11-5-8(9)7(3)10-11/h5-6H,4H2,1-3H3/t6-/m1/s1
InChIKeyNOSGHJUXMUBZGG-ZCFIWIBFSA-N
XLogP2.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-iodo-3-methylpyrazol-1-yl)butanoic acid
CID 95800616
1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole
CID 122170723
1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
CID 28842828
ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate
CID 95800645
1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole
CID 122170760
1-butan-2-yl-3-methylpyrazole-4-carboximidamide
CID 112712318
1-butan-2-yl-4-ethyltriazole
CID 138568192
1-butan-2-yltriazol-4-amine
CID 79530660
3-(1-aminoethyl)-1-butan-2-ylpyrazol-4-ol
CID 165467846
(2R)-2-(4-chloro-3-methylpyrazol-1-yl)propan-1-amine
CID 42576127
1-butan-2-yl-3-(2,4,6-trimethylphenyl)pyrazol-4-amine
CID 83218340
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79785291

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole?
The IUPAC name of 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole (CID 95800580) is 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole?
The canonical SMILES for 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole is CC[C@@H](C)n1cc(I)c(C)n1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole?
The InChIKey is NOSGHJUXMUBZGG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13IN2/c1-4-6(2)11-5-8(9)7(3)10-11/h5-6H,4H2,1-3H3/t6-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole?
1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole has a molecular weight of 264.11 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole is sourced from PubChem (CID 95800580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).