5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile

C11H5ClF2N4O2 — CID 18691511

IUPAC5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(N)n(-c2c(Cl)c3c(F)c(F)c2OCO3)n1
InChIInChI=1S/C11H5ClF2N4O2/c12-6-9(18-5(16)1-4(2-15)17-18)11-8(14)7(13)10(6)19-3-20-11/h1H,3,16H2
InChIKeyRDDGGWTYVUEUPD-UHFFFAOYSA-N
MW298.64 g/mol
LogP1.99
Rot. Bonds1

About 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile

5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile (PubChem CID 18691511) has the molecular formula C11H5ClF2N4O2 and a molecular weight of 298.64 g/mol. Its IUPAC name is 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile
PubChem CID18691511
Molecular FormulaC11H5ClF2N4O2
Molecular Weight298.64 g/mol
Exact Mass298.01
IUPAC Name5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(N)n(-c2c(Cl)c3c(F)c(F)c2OCO3)n1
InChIInChI=1S/C11H5ClF2N4O2/c12-6-9(18-5(16)1-4(2-15)17-18)11-8(14)7(13)10(6)19-3-20-11/h1H,3,16H2
InChIKeyRDDGGWTYVUEUPD-UHFFFAOYSA-N
XLogP1.99
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.64
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile
CID 21188124
5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile
CID 82220217
1-(4-chlorophenyl)-5-(4-fluoro-3-methylphenyl)pyrazole-3-carbonitrile
CID 94962234
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068
5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 145474063
3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382468
4-chloro-1,3-benzodioxole-5-carbonitrile
CID 117278958
4-amino-5,6-difluoropyridine-2-carbonitrile
CID 70497940
5-amino-1-(3-methylbutyl)pyrazole-3-carbonitrile
CID 145427958
4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid
CID 22677304
5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile
CID 58157415
4-chloro-3,5-difluorobenzonitrile
CID 19612372

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile (CID 18691511) is 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile is N#Cc1cc(N)n(-c2c(Cl)c3c(F)c(F)c2OCO3)n1.
What is the InChIKey of 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile?
The InChIKey is RDDGGWTYVUEUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF2N4O2/c12-6-9(18-5(16)1-4(2-15)17-18)11-8(14)7(13)10(6)19-3-20-11/h1H,3,16H2.
What are the key properties of 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile?
5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile has a molecular weight of 298.64 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 18691511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).