2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile

C16H16N6 — CID 51034373

IUPAC2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile
SMILESN#CC[C@@H]1CCC[C@@H]1n1cc(-c2cnnc3[nH]ccc23)cn1
InChIInChI=1S/C16H16N6/c17-6-4-11-2-1-3-15(11)22-10-12(8-20-22)14-9-19-21-16-13(14)5-7-18-16/h5,7-11,15H,1-4H2,(H,18,21)/t11-,15-/m0/s1
InChIKeyYWKXYIHNRPFGIU-NHYWBVRUSA-N
MW292.35 g/mol
LogP3.08
Rot. Bonds3

About 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile

2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile (PubChem CID 51034373) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile
PubChem CID51034373
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile
SMILESN#CC[C@@H]1CCC[C@@H]1n1cc(-c2cnnc3[nH]ccc23)cn1
InChIInChI=1S/C16H16N6/c17-6-4-11-2-1-3-15(11)22-10-12(8-20-22)14-9-19-21-16-13(14)5-7-18-16/h5,7-11,15H,1-4H2,(H,18,21)/t11-,15-/m0/s1
InChIKeyYWKXYIHNRPFGIU-NHYWBVRUSA-N
XLogP3.08
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile
CID 51033830
2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 88534497
4-phenyl-7H-pyrrolo[2,3-c]pyridazine
CID 51033832
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
CID 57477969
4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 51034833
2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027
1-(2-ethylcyclohexyl)-4-(4-iodophenyl)pyrazole
CID 79785484
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 174966126
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145324828
2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67391742

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile?
The IUPAC name of 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile (CID 51034373) is 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile?
The canonical SMILES for 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile is N#CC[C@@H]1CCC[C@@H]1n1cc(-c2cnnc3[nH]ccc23)cn1.
What is the InChIKey of 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile?
The InChIKey is YWKXYIHNRPFGIU-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H16N6/c17-6-4-11-2-1-3-15(11)22-10-12(8-20-22)14-9-19-21-16-13(14)5-7-18-16/h5,7-11,15H,1-4H2,(H,18,21)/t11-,15-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile?
2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile has a molecular weight of 292.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile is sourced from PubChem (CID 51034373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).