2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

C17H15Cl2FN2O2 — CID 90434665

IUPAC2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESC#CCOc1cc(-c2c(F)n3n(c2=O)CCCCC3)c(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2FN2O2/c1-2-8-24-14-9-11(12(18)10-13(14)19)15-16(20)21-6-4-3-5-7-22(21)17(15)23/h1,9-10H,3-8H2
InChIKeyMDEQXMPIRDPRIC-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.96
Rot. Bonds3

About 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (PubChem CID 90434665) has the molecular formula C17H15Cl2FN2O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
PubChem CID90434665
Molecular FormulaC17H15Cl2FN2O2
Molecular Weight369.22 g/mol
Exact Mass368.05
IUPAC Name2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESC#CCOc1cc(-c2c(F)n3n(c2=O)CCCCC3)c(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2FN2O2/c1-2-8-24-14-9-11(12(18)10-13(14)19)15-16(20)21-6-4-3-5-7-22(21)17(15)23/h1,9-10H,3-8H2
InChIKeyMDEQXMPIRDPRIC-UHFFFAOYSA-N
XLogP3.96
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The IUPAC name of 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (CID 90434665) is 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is C#CCOc1cc(-c2c(F)n3n(c2=O)CCCCC3)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The InChIKey is MDEQXMPIRDPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O2/c1-2-8-24-14-9-11(12(18)10-13(14)19)15-16(20)21-6-4-3-5-7-22(21)17(15)23/h1,9-10H,3-8H2.
What are the key properties of 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one has a molecular weight of 369.22 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1-fluoro-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is sourced from PubChem (CID 90434665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).