potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide

C16H20KN7O2S — CID 166481740

IUPACpotassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide
SMILES[H]/N=C(/c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1)c1cc[nH]c1[N-]C.[K+]
InChIInChI=1S/C16H20N7O2S.K/c1-3-26(24,25)22-10-16(11-22,5-6-17)23-9-12(8-21-23)14(18)13-4-7-20-15(13)19-2;/h4,7-9,18,20H,3,5,10-11H2,1-2H3;/q-1;+1/b18-14-;
InChIKeyJHFAHQUATKKWTH-NYAKATHWSA-N
MW413.55 g/mol
LogP-1.46
Rot. Bonds7

About potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide

potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide (PubChem CID 166481740) has the molecular formula C16H20KN7O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide.

Molecular Properties

Compound Namepotassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide
PubChem CID166481740
Molecular FormulaC16H20KN7O2S
Molecular Weight413.55 g/mol
Exact Mass413.10
IUPAC Namepotassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide
SMILES[H]/N=C(/c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1)c1cc[nH]c1[N-]C.[K+]
InChIInChI=1S/C16H20N7O2S.K/c1-3-26(24,25)22-10-16(11-22,5-6-17)23-9-12(8-21-23)14(18)13-4-7-20-15(13)19-2;/h4,7-9,18,20H,3,5,10-11H2,1-2H3;/q-1;+1/b18-14-;
InChIKeyJHFAHQUATKKWTH-NYAKATHWSA-N
XLogP-1.46
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236766
2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236767
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
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4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 129236937
4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
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4-[1-[3-(cyanomethyl)-1-propan-2-ylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 129236944
2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237019
2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027
1-(Ethylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile
CID 129237029
2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile
CID 129237043

Frequently Asked Questions

What is the IUPAC name of potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide?
The IUPAC name of potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide (CID 166481740) is potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide.
What is the SMILES notation for potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide?
The canonical SMILES for potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide is [H]/N=C(/c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1)c1cc[nH]c1[N-]C.[K+].
What is the InChIKey of potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide?
The InChIKey is JHFAHQUATKKWTH-NYAKATHWSA-N. The full InChI is InChI=1S/C16H20N7O2S.K/c1-3-26(24,25)22-10-16(11-22,5-6-17)23-9-12(8-21-23)14(18)13-4-7-20-15(13)19-2;/h4,7-9,18,20H,3,5,10-11H2,1-2H3;/q-1;+1/b18-14-;.
What are the key properties of potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide?
potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide has a molecular weight of 413.55 g/mol, XLogP of -1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide is sourced from PubChem (CID 166481740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).