(4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C19H16N4O2 — CID 869535

IUPAC(4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@H]3c2ccco2)cc1
InChIInChI=1S/C19H16N4O2/c1-11-5-7-13(8-6-11)23-19-16(12(2)22-23)17(15-4-3-9-24-15)14(10-20)18(21)25-19/h3-9,17H,21H2,1-2H3/t17-/m0/s1
InChIKeyNNXJNBYACNXCRW-KRWDZBQOSA-N
MW332.36 g/mol
LogP3.30
Rot. Bonds2

About (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

(4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 869535) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID869535
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name(4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@H]3c2ccco2)cc1
InChIInChI=1S/C19H16N4O2/c1-11-5-7-13(8-6-11)23-19-16(12(2)22-23)17(15-4-3-9-24-15)14(10-20)18(21)25-19/h3-9,17H,21H2,1-2H3/t17-/m0/s1
InChIKeyNNXJNBYACNXCRW-KRWDZBQOSA-N
XLogP3.30
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[6-amino-5-cyano-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888109
(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215452
6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4746281
(4R)-6-amino-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215461
(4S)-6-amino-4-(4-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223293
(4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114890
(4R)-6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 845566
(4R)-6-amino-4-(2,4-difluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1002407
(4R)-6-amino-4-(2,4-dichlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223294
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114912
6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol
CID 90485049
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 869535) is (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@H]3c2ccco2)cc1.
What is the InChIKey of (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is NNXJNBYACNXCRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-11-5-7-13(8-6-11)23-19-16(12(2)22-23)17(15-4-3-9-24-15)14(10-20)18(21)25-19/h3-9,17H,21H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 869535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).