6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H14F2N4O — CID 130227233

IUPAC6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1cc(F)cc(F)c1
InChIInChI=1S/C20H14F2N4O/c1-26-20-17(18(25-26)11-5-3-2-4-6-11)16(15(10-23)19(24)27-20)12-7-13(21)9-14(22)8-12/h2-9,16H,24H2,1H3
InChIKeyKTEMZHYJDCPXEP-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.58
Rot. Bonds2

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

6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 130227233) has the molecular formula C20H14F2N4O and a molecular weight of 364.36 g/mol. Its IUPAC name is 6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID130227233
Molecular FormulaC20H14F2N4O
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1cc(F)cc(F)c1
InChIInChI=1S/C20H14F2N4O/c1-26-20-17(18(25-26)11-5-3-2-4-6-11)16(15(10-23)19(24)27-20)12-7-13(21)9-14(22)8-12/h2-9,16H,24H2,1H3
InChIKeyKTEMZHYJDCPXEP-UHFFFAOYSA-N
XLogP3.58
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.58
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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Related Compounds

6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 77845606
6-Amino-3-methyl-1,4-diphenyl-1,4-dihydropyrano(2,3-c)pyrazole-5-carbonitrile
CID 326810
6-Amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2802851
6-Amino-4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865714
6-Amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2871988
6-Amino-3-methyl-1-phenyl-4-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835017
6-Amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660166
6-amino-4-(3-chlorophenyl)-3-methyl-1-(phenylmethyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 2872337
6-Amino-4-[4-(dimethylamino)phenyl]-3-[4-(2-methylpropyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4072397
6-Amino-1-benzyl-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2872320
6-Amino-1-benzyl-3-methyl-4-(pyridin-3-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2872369
6-Amino-3,4-bis(4-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3877953

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 130227233) is 6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1cc(F)cc(F)c1.
What is the InChIKey of 6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is KTEMZHYJDCPXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O/c1-26-20-17(18(25-26)11-5-3-2-4-6-11)16(15(10-23)19(24)27-20)12-7-13(21)9-14(22)8-12/h2-9,16H,24H2,1H3.
What are the key properties of 6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 364.36 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).