6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

C12H10N4OS — CID 171991317

IUPAC6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C(c2cccs2)C1C#N
InChIInChI=1S/C12H10N4OS/c1-6-9-10(8-3-2-4-18-8)7(5-13)11(14)17-12(9)16-15-6/h2-4,7,10,14H,1H3,(H,15,16)/b14-11-
InChIKeyZLLQAHQUGBENPN-KAMYIIQDSA-N
MW258.31 g/mol
LogP2.42
Rot. Bonds1

About 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 171991317) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID171991317
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C(c2cccs2)C1C#N
InChIInChI=1S/C12H10N4OS/c1-6-9-10(8-3-2-4-18-8)7(5-13)11(14)17-12(9)16-15-6/h2-4,7,10,14H,1H3,(H,15,16)/b14-11-
InChIKeyZLLQAHQUGBENPN-KAMYIIQDSA-N
XLogP2.42
TPSA85.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 175687518
4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 123618247
6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91145623
6-imino-4-methyl-3-(4-methylphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91897437
6-imino-3,4-dimethyl-4-phenyl-2,5-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 123276601
6-amino-3-ethyl-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3141758
3-(2,5-dimethoxyphenyl)-4-(furan-2-yl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91897939
ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate
CID 91897881
6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile
CID 91897897
(4S)-6-amino-3-[(4-methylphenyl)sulfanylmethyl]-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1417980
(4R)-6-amino-3-(4-chlorophenyl)-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 978777
ethyl 3,6-dimethyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 91149563

Frequently Asked Questions

What is the IUPAC name of 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (CID 171991317) is 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is [H]/N=C1\Oc2n[nH]c(C)c2C(c2cccs2)C1C#N.
What is the InChIKey of 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is ZLLQAHQUGBENPN-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-6-9-10(8-3-2-4-18-8)7(5-13)11(14)17-12(9)16-15-6/h2-4,7,10,14H,1H3,(H,15,16)/b14-11-.
What are the key properties of 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 258.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 171991317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).