6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C16H12N5OS+ — CID 4248530

IUPAC6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccc[nH+]c1
InChIInChI=1S/C16H11N5OS/c17-7-10-12(9-3-1-5-19-8-9)13-14(11-4-2-6-23-11)20-21-16(13)22-15(10)18/h1-6,8,12H,18H2,(H,20,21)/p+1
InChIKeyAHECCLJHDMPPDZ-UHFFFAOYSA-O
MW322.37 g/mol
LogP2.17
Rot. Bonds2

About 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 4248530) has the molecular formula C16H12N5OS+ and a molecular weight of 322.37 g/mol. Its IUPAC name is 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID4248530
Molecular FormulaC16H12N5OS+
Molecular Weight322.37 g/mol
Exact Mass322.08
IUPAC Name6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccc[nH+]c1
InChIInChI=1S/C16H11N5OS/c17-7-10-12(9-3-1-5-19-8-9)13-14(11-4-2-6-23-11)20-21-16(13)22-15(10)18/h1-6,8,12H,18H2,(H,20,21)/p+1
InChIKeyAHECCLJHDMPPDZ-UHFFFAOYSA-O
XLogP2.17
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(4S)-6-amino-4-pyridin-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 728973
(4S)-6-amino-4-(furan-3-yl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 975032
6-amino-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155323
6-amino-4-(4-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 146441668
(4S)-6-amino-4-(3-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087851
6-amino-3-(4-methoxyphenyl)-4-pyridin-1-ium-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3441144
(4R)-6-amino-4-(2-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 729269
6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4581533
(4R)-6-amino-4-(4-propoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40590157
6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 142445957
(4R)-6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087860
(4R)-6-amino-4-cyclohexyl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 948950

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 4248530) is 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccc[nH+]c1.
What is the InChIKey of 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is AHECCLJHDMPPDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11N5OS/c17-7-10-12(9-3-1-5-19-8-9)13-14(11-4-2-6-23-11)20-21-16(13)22-15(10)18/h1-6,8,12H,18H2,(H,20,21)/p+1.
What are the key properties of 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 4248530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).