2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile

C21H18N6O3S — CID 171674732

IUPAC2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C[C@@H]2CN(C(=O)c3cnn(-c4cccnc4)c3)C[C@H]21
InChIInChI=1S/C21H18N6O3S/c22-8-15-4-1-2-6-20(15)31(29,30)27-13-17-11-25(14-19(17)27)21(28)16-9-24-26(12-16)18-5-3-7-23-10-18/h1-7,9-10,12,17,19H,11,13-14H2/t17-,19+/m0/s1
InChIKeyKKKSXVXXSKLKBJ-PKOBYXMFSA-N
MW434.48 g/mol
LogP1.28
Rot. Bonds4

About 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile

2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile (PubChem CID 171674732) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile
PubChem CID171674732
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C[C@@H]2CN(C(=O)c3cnn(-c4cccnc4)c3)C[C@H]21
InChIInChI=1S/C21H18N6O3S/c22-8-15-4-1-2-6-20(15)31(29,30)27-13-17-11-25(14-19(17)27)21(28)16-9-24-26(12-16)18-5-3-7-23-10-18/h1-7,9-10,12,17,19H,11,13-14H2/t17-,19+/m0/s1
InChIKeyKKKSXVXXSKLKBJ-PKOBYXMFSA-N
XLogP1.28
TPSA112.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(1-pyridin-3-ylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370965
N-cyclopropylsulfonyl-1-pyridin-3-ylpyrazole-4-carboxamide
CID 53483031
[3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 63396082
2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
CID 158440489
(3-amino-4-cyclopropylpyrrolidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 156605171
(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(1-pyridin-3-ylpyrazol-4-yl)methanone
CID 155964265
(3-amino-4-methylpyrrolidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 103575963
2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
[1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 119075063
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 22646976

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile (CID 171674732) is 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile is N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2CN(C(=O)c3cnn(-c4cccnc4)c3)C[C@H]21.
What is the InChIKey of 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile?
The InChIKey is KKKSXVXXSKLKBJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H18N6O3S/c22-8-15-4-1-2-6-20(15)31(29,30)27-13-17-11-25(14-19(17)27)21(28)16-9-24-26(12-16)18-5-3-7-23-10-18/h1-7,9-10,12,17,19H,11,13-14H2/t17-,19+/m0/s1.
What are the key properties of 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile?
2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile has a molecular weight of 434.48 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5S)-3-(1-pyridin-3-ylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 171674732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).