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

C17H16Cl2N2O2 — CID 90434489

IUPAC1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCCC3)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O2/c1-2-10-23-14-11-12(6-7-13(14)18)15-16(19)20-8-4-3-5-9-21(20)17(15)22/h1,6-7,11H,3-5,8-10H2
InChIKeyDKHWVTABUZFQAY-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.82
Rot. Bonds3

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

1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (PubChem CID 90434489) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
PubChem CID90434489
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Name1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCCC3)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O2/c1-2-10-23-14-11-12(6-7-13(14)18)15-16(19)20-8-4-3-5-9-21(20)17(15)22/h1,6-7,11H,3-5,8-10H2
InChIKeyDKHWVTABUZFQAY-UHFFFAOYSA-N
XLogP3.82
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.82
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 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The IUPAC name of 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (CID 90434489) is 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.
What is the SMILES notation for 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The canonical SMILES for 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is C#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCCC3)ccc1Cl.
What is the InChIKey of 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The InChIKey is DKHWVTABUZFQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c1-2-10-23-14-11-12(6-7-13(14)18)15-16(19)20-8-4-3-5-9-21(20)17(15)22/h1,6-7,11H,3-5,8-10H2.
What are the key properties of 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one has a molecular weight of 351.23 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is sourced from PubChem (CID 90434489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).