1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole

C9H13IN2 — CID 175686716

IUPAC1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole
SMILESCc1c(I)cnn1CC1CCC1
InChIInChI=1S/C9H13IN2/c1-7-9(10)5-11-12(7)6-8-3-2-4-8/h5,8H,2-4,6H2,1H3
InChIKeyQBTVPNHLYSUESW-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.60
Rot. Bonds2

About 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole

1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole (PubChem CID 175686716) has the molecular formula C9H13IN2 and a molecular weight of 276.12 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole
PubChem CID175686716
Molecular FormulaC9H13IN2
Molecular Weight276.12 g/mol
Exact Mass276.01
IUPAC Name1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole
SMILESCc1c(I)cnn1CC1CCC1
InChIInChI=1S/C9H13IN2/c1-7-9(10)5-11-12(7)6-8-3-2-4-8/h5,8H,2-4,6H2,1H3
InChIKeyQBTVPNHLYSUESW-UHFFFAOYSA-N
XLogP2.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.60
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

(5-methyl-1-(2-methylpropyl)-1H-pyrazol-4-yl)methanamine
CID 60866655
4-iodo-3-methyl-1-(propan-2-yl)-1H-pyrazole
CID 46318306
5-cyclopropyl-4-iodo-1-methyl-1H-pyrazole
CID 60136640
1H-Pyrazole, 1-(2,2-difluoroethyl)-4-iodo-3-methyl-
CID 60136681
4-iodo-1-methyl-3-(propan-2-yl)-1H-pyrazole
CID 75355957
5-(difluoromethyl)-4-iodo-1-methyl-1H-pyrazole
CID 122170327
1,3,4-Trimethylpyrazole
CID 2733984
1,4,5-Trimethylpyrazole
CID 12115801
4-Iodo-1,3-dimethyl-1H-pyrazole
CID 12383784
4-Iodo-1,5-dimethyl-1H-pyrazole
CID 12383785
1H-Pyrazole, 4-iodo-5-methyl-1-(1-methylethyl)-
CID 60136644
(3-methyl-1-pentyl-1H-pyrazol-4-yl)methanamine
CID 64450211

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole?
The IUPAC name of 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole (CID 175686716) is 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole.
What is the SMILES notation for 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole?
The canonical SMILES for 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole is Cc1c(I)cnn1CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole?
The InChIKey is QBTVPNHLYSUESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2/c1-7-9(10)5-11-12(7)6-8-3-2-4-8/h5,8H,2-4,6H2,1H3.
What are the key properties of 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole?
1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole has a molecular weight of 276.12 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-4-iodo-5-methylpyrazole is sourced from PubChem (CID 175686716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).