3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C11H9N3 — CID 123423735

IUPAC3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCn1cc(-c2ccc3c(c2)=CN=3)cn1
InChIInChI=1S/C11H9N3/c1-14-7-10(6-13-14)8-2-3-11-9(4-8)5-12-11/h2-7H,1H3
InChIKeyAFYKIAUJOLVGNW-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.46
Rot. Bonds1

About 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 123423735) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID123423735
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCn1cc(-c2ccc3c(c2)=CN=3)cn1
InChIInChI=1S/C11H9N3/c1-14-7-10(6-13-14)8-2-3-11-9(4-8)5-12-11/h2-7H,1H3
InChIKeyAFYKIAUJOLVGNW-UHFFFAOYSA-N
XLogP0.46
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole
CID 23537432
7-(1-methylpyrazol-4-yl)isoquinoline
CID 134091205
2-methoxy-5-(1-methylpyrazol-4-yl)benzenethiol
CID 174151969
2-ethyl-4-(1-methylpyrazol-4-yl)aniline
CID 81288941
4-(4-methoxyphenyl)-1-methylpyrazole
CID 4101323
3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 157423852
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole
CID 58641815
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875
3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole
CID 90391133
N-methyl-3-(1-methylpyrazol-4-yl)aniline
CID 106505763

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 123423735) is 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is Cn1cc(-c2ccc3c(c2)=CN=3)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is AFYKIAUJOLVGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c1-14-7-10(6-13-14)8-2-3-11-9(4-8)5-12-11/h2-7H,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 183.21 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 123423735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).