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

C18H14N4OS — CID 3478042

IUPAC6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIInChI=1S/C18H14N4OS/c1-11-15-16(14-8-5-9-24-14)13(10-19)17(20)23-18(15)22(21-11)12-6-3-2-4-7-12/h2-9,16H,20H2,1H3
InChIKeyGXBJEUPMVNNELF-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.46
Rot. Bonds2

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

6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 3478042) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID3478042
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIInChI=1S/C18H14N4OS/c1-11-15-16(14-8-5-9-24-14)13(10-19)17(20)23-18(15)22(21-11)12-6-3-2-4-7-12/h2-9,16H,20H2,1H3
InChIKeyGXBJEUPMVNNELF-UHFFFAOYSA-N
XLogP3.46
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 3478042) is 6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is GXBJEUPMVNNELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-11-15-16(14-8-5-9-24-14)13(10-19)17(20)23-18(15)22(21-11)12-6-3-2-4-7-12/h2-9,16H,20H2,1H3.
What are the key properties of 6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 334.40 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 3478042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).