2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol

C13H19BrN2O — CID 114645446

IUPAC2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol
SMILESCCn1ncc(Br)c1C(O)C1CC2CCC1C2
InChIInChI=1S/C13H19BrN2O/c1-2-16-12(11(14)7-15-16)13(17)10-6-8-3-4-9(10)5-8/h7-10,13,17H,2-6H2,1H3
InChIKeyYKJNPVJMZYZFGH-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.14
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol

2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol (PubChem CID 114645446) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol
PubChem CID114645446
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol
SMILESCCn1ncc(Br)c1C(O)C1CC2CCC1C2
InChIInChI=1S/C13H19BrN2O/c1-2-16-12(11(14)7-15-16)13(17)10-6-8-3-4-9(10)5-8/h7-10,13,17H,2-6H2,1H3
InChIKeyYKJNPVJMZYZFGH-UHFFFAOYSA-N
XLogP3.14
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115834787
N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114660353
(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1H-inden-2-yl)methanol
CID 114644108
2-[5-[2-bicyclo[2.2.1]heptanyl(hydrazinyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 105266654
(4-bromo-1-ethylpyrazol-5-yl)-(2-methylcyclopropyl)methanamine
CID 114655875
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-ethylpyrazole-5-carboxamide
CID 98330564
1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylethanol
CID 114637053
2-amino-1-(4-bromo-1-ethylpyrazol-5-yl)ethanol
CID 114637716
1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylsulfanylethanol
CID 114643899
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-ethylethanamine
CID 105041464
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethylpyrazole-3-carboxamide
CID 98472822
1-(4-bromo-1-ethylpyrazol-5-yl)-1-cyclopentyl-N-methylmethanamine
CID 114648216

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol (CID 114645446) is 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol is CCn1ncc(Br)c1C(O)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol?
The InChIKey is YKJNPVJMZYZFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-2-16-12(11(14)7-15-16)13(17)10-6-8-3-4-9(10)5-8/h7-10,13,17H,2-6H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol?
2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol has a molecular weight of 299.21 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-(4-bromo-1-ethylpyrazol-5-yl)methanol is sourced from PubChem (CID 114645446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).