(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol

C10H12BrIN4O — CID 164718543

IUPAC(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C)nc2I)c(Br)n1
InChIInChI=1S/C10H12BrIN4O/c1-3-16-5-6(9(11)13-16)8(17)7-4-15(2)14-10(7)12/h4-5,8,17H,3H2,1-2H3
InChIKeyBQMNGNDGBCYETM-UHFFFAOYSA-N
MW411.04 g/mol
LogP2.09
Rot. Bonds3

About (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol

(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 164718543) has the molecular formula C10H12BrIN4O and a molecular weight of 411.04 g/mol. Its IUPAC name is (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
PubChem CID164718543
Molecular FormulaC10H12BrIN4O
Molecular Weight411.04 g/mol
Exact Mass409.92
IUPAC Name(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C)nc2I)c(Br)n1
InChIInChI=1S/C10H12BrIN4O/c1-3-16-5-6(9(11)13-16)8(17)7-4-15(2)14-10(7)12/h4-5,8,17H,3H2,1-2H3
InChIKeyBQMNGNDGBCYETM-UHFFFAOYSA-N
XLogP2.09
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.04
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol
CID 164719582
3-chloro-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-chloro-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164998582
1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165035595
(3-bromo-1-methylpyrazol-4-yl)-[3-(3,3-difluorocyclobutyl)oxy-1-ethylpyrazol-4-yl]methanol
CID 178128959
[1-(cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164719164
(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol
CID 164719599
2-amino-1-(3-ethyl-1-methylpyrazol-4-yl)ethanol
CID 130166119
2-amino-1-(1-ethyl-3-propan-2-ylpyrazol-4-yl)ethanol
CID 112713077
[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol
CID 164719159
(3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
CID 164718784
(1R)-2-amino-1-(1,3-dimethylpyrazol-4-yl)ethanol
CID 83000950
(4-bromo-1-ethylpyrazol-5-yl)-(1,3-dimethylpyrazol-4-yl)methanol
CID 114638019

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?
The IUPAC name of (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol (CID 164718543) is (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?
The canonical SMILES for (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cn(C)nc2I)c(Br)n1.
What is the InChIKey of (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?
The InChIKey is BQMNGNDGBCYETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrIN4O/c1-3-16-5-6(9(11)13-16)8(17)7-4-15(2)14-10(7)12/h4-5,8,17H,3H2,1-2H3.
What are the key properties of (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?
(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 411.04 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 164718543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).