3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane

C16H19BrN4 — CID 166747106

IUPAC3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1ccn(Cc2ccc(N3CC4CC4C3)nc2Br)n1
InChIInChI=1S/C16H19BrN4/c1-2-14-5-6-21(19-14)10-11-3-4-15(18-16(11)17)20-8-12-7-13(12)9-20/h3-6,12-13H,2,7-10H2,1H3
InChIKeyISWZHNOIXNILBL-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.11
Rot. Bonds4

About 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane

3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 166747106) has the molecular formula C16H19BrN4 and a molecular weight of 347.26 g/mol. Its IUPAC name is 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane
PubChem CID166747106
Molecular FormulaC16H19BrN4
Molecular Weight347.26 g/mol
Exact Mass346.08
IUPAC Name3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1ccn(Cc2ccc(N3CC4CC4C3)nc2Br)n1
InChIInChI=1S/C16H19BrN4/c1-2-14-5-6-21(19-14)10-11-3-4-15(18-16(11)17)20-8-12-7-13(12)9-20/h3-6,12-13H,2,7-10H2,1H3
InChIKeyISWZHNOIXNILBL-UHFFFAOYSA-N
XLogP3.11
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[6-ethenyl-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane
CID 166721960
6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(3-ethylpyrazol-1-yl)methyl]pyrazine-2-carbaldehyde
CID 166747122
3-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(3-ethylpyrazol-1-yl)methyl]pyridine-2-carbonitrile
CID 166747167
3-(6-ethyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 175933776
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate
CID 146371954
[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]triazol-4-yl]methanol
CID 166716344
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methanol
CID 156825866
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde
CID 156826621
N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]ethylidene]hydroxylamine
CID 158318415
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-cyanopyrazole-4-carboxylic acid
CID 156826427
2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid
CID 146371843
ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
CID 156826222

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane (CID 166747106) is 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane is CCc1ccn(Cc2ccc(N3CC4CC4C3)nc2Br)n1.
What is the InChIKey of 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is ISWZHNOIXNILBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4/c1-2-14-5-6-21(19-14)10-11-3-4-15(18-16(11)17)20-8-12-7-13(12)9-20/h3-6,12-13H,2,7-10H2,1H3.
What are the key properties of 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane?
3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 347.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-5-[(3-ethylpyrazol-1-yl)methyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 166747106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).