6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C24H19FN6O — CID 19334731

IUPAC6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1cc(-c2nn(-c3ccccc3)c3c2C(c2cccc(F)c2)C(C#N)=C(N)O3)n(C)n1
InChIInChI=1S/C24H19FN6O/c1-14-11-19(30(2)28-14)22-21-20(15-7-6-8-16(25)12-15)18(13-26)23(27)32-24(21)31(29-22)17-9-4-3-5-10-17/h3-12,20H,27H2,1-2H3
InChIKeyPKFSLJHVZFMLKP-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.94
Rot. Bonds3

About 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 19334731) has the molecular formula C24H19FN6O and a molecular weight of 426.46 g/mol. Its IUPAC name is 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID19334731
Molecular FormulaC24H19FN6O
Molecular Weight426.46 g/mol
Exact Mass426.16
IUPAC Name6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1cc(-c2nn(-c3ccccc3)c3c2C(c2cccc(F)c2)C(C#N)=C(N)O3)n(C)n1
InChIInChI=1S/C24H19FN6O/c1-14-11-19(30(2)28-14)22-21-20(15-7-6-8-16(25)12-15)18(13-26)23(27)32-24(21)31(29-22)17-9-4-3-5-10-17/h3-12,20H,27H2,1-2H3
InChIKeyPKFSLJHVZFMLKP-UHFFFAOYSA-N
XLogP3.94
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-(3-fluorophenyl)-3-(furan-2-yl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334650
6-amino-3-(2,5-dimethylpyrazol-3-yl)-1-phenyl-4-(2,2,2-trifluoroethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334738
(4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1261678
6-amino-4-(2-methylpyrazol-3-yl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334618
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
6-amino-1,3-diphenyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334606
(4S)-6-amino-1,4-diphenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1418072
6-amino-4-(3-methoxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3827266
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
6-amino-3-(furan-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4775944
6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4739438
3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
CID 50888133

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 19334731) is 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1cc(-c2nn(-c3ccccc3)c3c2C(c2cccc(F)c2)C(C#N)=C(N)O3)n(C)n1.
What is the InChIKey of 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is PKFSLJHVZFMLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O/c1-14-11-19(30(2)28-14)22-21-20(15-7-6-8-16(25)12-15)18(13-26)23(27)32-24(21)31(29-22)17-9-4-3-5-10-17/h3-12,20H,27H2,1-2H3.
What are the key properties of 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 426.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(3-fluorophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 19334731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).