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

C17H16Cl2N4O — CID 4104923

IUPAC6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCCc1nn(C)c2c1C(c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C17H16Cl2N4O/c1-3-5-12-15-13(14-10(18)6-4-7-11(14)19)9(8-20)16(21)24-17(15)23(2)22-12/h4,6-7,13H,3,5,21H2,1-2H3
InChIKeyGJNGPPWWXJJHNO-UHFFFAOYSA-N
MW363.25 g/mol
LogP3.90
Rot. Bonds3

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

6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 4104923) has the molecular formula C17H16Cl2N4O and a molecular weight of 363.25 g/mol. Its IUPAC name is 6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID4104923
Molecular FormulaC17H16Cl2N4O
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Name6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCCc1nn(C)c2c1C(c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C17H16Cl2N4O/c1-3-5-12-15-13(14-10(18)6-4-7-11(14)19)9(8-20)16(21)24-17(15)23(2)22-12/h4,6-7,13H,3,5,21H2,1-2H3
InChIKeyGJNGPPWWXJJHNO-UHFFFAOYSA-N
XLogP3.90
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.90
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

(4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 51566972
(4S)-6-amino-1,4-diphenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1418072
7-amino-5-(2,6-dichlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4625785
6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4029023
(4R)-6-amino-4-(2-methoxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1418848
6-amino-3-ethyl-1-methyl-4-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 135133157
6-amino-4-(3-methoxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3827266
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3507390
6-amino-4-(6-bromo-2-pyridinyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 130227106
(4S)-2-amino-4-(2,6-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 1036480
6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 135132938

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 4104923) is 6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CCCc1nn(C)c2c1C(c1c(Cl)cccc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is GJNGPPWWXJJHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O/c1-3-5-12-15-13(14-10(18)6-4-7-11(14)19)9(8-20)16(21)24-17(15)23(2)22-12/h4,6-7,13H,3,5,21H2,1-2H3.
What are the key properties of 6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 363.25 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2,6-dichlorophenyl)-1-methyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 4104923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).