6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C18H20N4O — CID 118648128

IUPAC6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1ccc(C(C)C)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C18H20N4O/c1-10(2)12-5-7-13(8-6-12)16-14(9-19)17(20)23-18-15(16)11(3)21-22(18)4/h5-8,10,16H,20H2,1-4H3
InChIKeyFZWAUUCQAINFTQ-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.07
Rot. Bonds2

About 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 118648128) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID118648128
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1ccc(C(C)C)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C18H20N4O/c1-10(2)12-5-7-13(8-6-12)16-14(9-19)17(20)23-18-15(16)11(3)21-22(18)4/h5-8,10,16H,20H2,1-4H3
InChIKeyFZWAUUCQAINFTQ-UHFFFAOYSA-N
XLogP3.07
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.07
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-3-methyl-4-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 651013
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-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600131
6-Amino-1-methyl-3-propyl-4-(4-pyridinyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660117
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-4-phenyl-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 608925
6-Amino-3-methyl-1-phenyl-4-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835017
6-Amino-4-benzyl-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 644636
6-Amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660166

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 118648128) is 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(C)c2c1C(c1ccc(C(C)C)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is FZWAUUCQAINFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-10(2)12-5-7-13(8-6-12)16-14(9-19)17(20)23-18-15(16)11(3)21-22(18)4/h5-8,10,16H,20H2,1-4H3.
What are the key properties of 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 118648128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).