2-(2,4-dichloro-5-hydroxyphenyl)-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

C31H28Cl4F2N4O4 — CID 157175633

IUPAC2-(2,4-dichloro-5-hydroxyphenyl)-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
SMILESC#CCOc1cc(-c2c(F)n3n(c2=O)CCCCC3)c(Cl)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2Cl)c(F)n2n1CCCCC2
InChIInChI=1S/C17H15Cl2FN2O2.C14H13Cl2FN2O2/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;15-9-7-10(16)11(20)6-8(9)12-13(17)18-4-2-1-3-5-19(18)14(12)21/h1,9-10H,3-8H2;6-7,20H,1-5H2
InChIKeyANYUVYRQYZBEBF-UHFFFAOYSA-N
MW700.40 g/mol
LogP7.61
Rot. Bonds4

About 2-(2,4-dichloro-5-hydroxyphenyl)-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

2-(2,4-dichloro-5-hydroxyphenyl)-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 157175633) has the molecular formula C31H28Cl4F2N4O4 and a molecular weight of 700.40 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-hydroxyphenyl)-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.

Molecular Properties

Compound Name2-(2,4-dichloro-5-hydroxyphenyl)-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 CID157175633
Molecular FormulaC31H28Cl4F2N4O4
Molecular Weight700.40 g/mol
Exact Mass698.08
IUPAC Name2-(2,4-dichloro-5-hydroxyphenyl)-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
SMILESC#CCOc1cc(-c2c(F)n3n(c2=O)CCCCC3)c(Cl)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2Cl)c(F)n2n1CCCCC2
InChIInChI=1S/C17H15Cl2FN2O2.C14H13Cl2FN2O2/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;15-9-7-10(16)11(20)6-8(9)12-13(17)18-4-2-1-3-5-19(18)14(12)21/h1,9-10H,3-8H2;6-7,20H,1-5H2
InChIKeyANYUVYRQYZBEBF-UHFFFAOYSA-N
XLogP7.61
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.40
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,4-dichloro-5-hydroxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-hydroxyphenyl)-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?
The IUPAC name of 2-(2,4-dichloro-5-hydroxyphenyl)-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 (CID 157175633) is 2-(2,4-dichloro-5-hydroxyphenyl)-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.
What is the SMILES notation for 2-(2,4-dichloro-5-hydroxyphenyl)-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?
The canonical SMILES for 2-(2,4-dichloro-5-hydroxyphenyl)-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 is C#CCOc1cc(-c2c(F)n3n(c2=O)CCCCC3)c(Cl)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2Cl)c(F)n2n1CCCCC2.
What is the InChIKey of 2-(2,4-dichloro-5-hydroxyphenyl)-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?
The InChIKey is ANYUVYRQYZBEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O2.C14H13Cl2FN2O2/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;15-9-7-10(16)11(20)6-8(9)12-13(17)18-4-2-1-3-5-19(18)14(12)21/h1,9-10H,3-8H2;6-7,20H,1-5H2.
What are the key properties of 2-(2,4-dichloro-5-hydroxyphenyl)-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?
2-(2,4-dichloro-5-hydroxyphenyl)-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 700.40 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-hydroxyphenyl)-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 is sourced from PubChem (CID 157175633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).