9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene

C18H21N3 — CID 171974333

IUPAC9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(c3cnn(-c4ccccc4)c3)CC1CCC2
InChIInChI=1S/C18H21N3/c1-20-17-8-5-9-18(20)11-14(10-17)15-12-19-21(13-15)16-6-3-2-4-7-16/h2-4,6-7,10,12-13,17-18H,5,8-9,11H2,1H3
InChIKeyZZMZIOINJQRPDP-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.51
Rot. Bonds2

About 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene

9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171974333) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171974333
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(c3cnn(-c4ccccc4)c3)CC1CCC2
InChIInChI=1S/C18H21N3/c1-20-17-8-5-9-18(20)11-14(10-17)15-12-19-21(13-15)16-6-3-2-4-7-16/h2-4,6-7,10,12-13,17-18H,5,8-9,11H2,1H3
InChIKeyZZMZIOINJQRPDP-UHFFFAOYSA-N
XLogP3.51
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-9-methyl-3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene
CID 21337396
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969533
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171972788
4-[2,6-di(propan-2-yl)phenyl]-1-phenylpyrazole
CID 134308768
3-(2,6-dimethoxyphenyl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171975182
1-cyclobutyl-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine
CID 43486034
4-[bromo(cyclobutyl)methyl]-1-phenylpyrazole
CID 61096953
3-methyl-5-(1-phenylpyrazol-4-yl)-2-propan-2-ylimidazol-4-amine
CID 62220880
(1S)-1-cyclopentyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]ethanamine
CID 81473468
(1S)-1-[4-(4-phenylpyrazol-1-yl)phenyl]ethanamine
CID 63370517
tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948722
3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973439

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene (CID 171974333) is 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene is CN1C2C=C(c3cnn(-c4ccccc4)c3)CC1CCC2.
What is the InChIKey of 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is ZZMZIOINJQRPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-20-17-8-5-9-18(20)11-14(10-17)15-12-19-21(13-15)16-6-3-2-4-7-16/h2-4,6-7,10,12-13,17-18H,5,8-9,11H2,1H3.
What are the key properties of 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene?
9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 279.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171974333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).