6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C19H16N5O+ — CID 4739438

IUPAC6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc[nH+]c1)C(C#N)=C(N)O2
InChIInChI=1S/C19H15N5O/c1-12-16-17(13-6-5-9-22-11-13)15(10-20)18(21)25-19(16)24(23-12)14-7-3-2-4-8-14/h2-9,11,17H,21H2,1H3/p+1
InChIKeyRRUXMTZKNWIJSQ-UHFFFAOYSA-O
MW330.37 g/mol
LogP2.21
Rot. Bonds2

About 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 4739438) has the molecular formula C19H16N5O+ and a molecular weight of 330.37 g/mol. Its IUPAC name is 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID4739438
Molecular FormulaC19H16N5O+
Molecular Weight330.37 g/mol
Exact Mass330.13
IUPAC Name6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc[nH+]c1)C(C#N)=C(N)O2
InChIInChI=1S/C19H15N5O/c1-12-16-17(13-6-5-9-22-11-13)15(10-20)18(21)25-19(16)24(23-12)14-7-3-2-4-8-14/h2-9,11,17H,21H2,1H3/p+1
InChIKeyRRUXMTZKNWIJSQ-UHFFFAOYSA-O
XLogP2.21
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4746281
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533
(4R)-6-amino-3-methyl-1-phenyl-4-pyridin-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 679346
6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 21177783
(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114946
3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
CID 50888133
6-amino-3-methyl-4-naphthalen-1-yl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2839102
6-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334684
6-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334674

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 4739438) is 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C(c1ccc[nH+]c1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is RRUXMTZKNWIJSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N5O/c1-12-16-17(13-6-5-9-22-11-13)15(10-20)18(21)25-19(16)24(23-12)14-7-3-2-4-8-14/h2-9,11,17H,21H2,1H3/p+1.
What are the key properties of 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 330.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 4739438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).