1-chloro-2-(4-chloro-3-hydroxyphenyl)-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

C31H30Cl4N4O4 — CID 158704689

IUPAC1-chloro-2-(4-chloro-3-hydroxyphenyl)-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
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCCC3)ccc1Cl.O=c1c(-c2ccc(Cl)c(O)c2)c(Cl)n2n1CCCCC2
InChIInChI=1S/C17H16Cl2N2O2.C14H14Cl2N2O2/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;15-10-5-4-9(8-11(10)19)12-13(16)17-6-2-1-3-7-18(17)14(12)20/h1,6-7,11H,3-5,8-10H2;4-5,8,19H,1-3,6-7H2
InChIKeyIHYWOCHXQYWBJS-UHFFFAOYSA-N
MW664.42 g/mol
LogP7.33
Rot. Bonds4

About 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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

1-chloro-2-(4-chloro-3-hydroxyphenyl)-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 158704689) has the molecular formula C31H30Cl4N4O4 and a molecular weight of 664.42 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-3-hydroxyphenyl)-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 CID158704689
Molecular FormulaC31H30Cl4N4O4
Molecular Weight664.42 g/mol
Exact Mass662.10
IUPAC Name1-chloro-2-(4-chloro-3-hydroxyphenyl)-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
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCCC3)ccc1Cl.O=c1c(-c2ccc(Cl)c(O)c2)c(Cl)n2n1CCCCC2
InChIInChI=1S/C17H16Cl2N2O2.C14H14Cl2N2O2/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;15-10-5-4-9(8-11(10)19)12-13(16)17-6-2-1-3-7-18(17)14(12)20/h1,6-7,11H,3-5,8-10H2;4-5,8,19H,1-3,6-7H2
InChIKeyIHYWOCHXQYWBJS-UHFFFAOYSA-N
XLogP7.33
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.42
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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?
The IUPAC name of 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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 (CID 158704689) is 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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.
What is the SMILES notation for 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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?
The canonical SMILES for 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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 is C#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCCC3)ccc1Cl.O=c1c(-c2ccc(Cl)c(O)c2)c(Cl)n2n1CCCCC2.
What is the InChIKey of 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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?
The InChIKey is IHYWOCHXQYWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2.C14H14Cl2N2O2/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;15-10-5-4-9(8-11(10)19)12-13(16)17-6-2-1-3-7-18(17)14(12)20/h1,6-7,11H,3-5,8-10H2;4-5,8,19H,1-3,6-7H2.
What are the key properties of 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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?
1-chloro-2-(4-chloro-3-hydroxyphenyl)-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 664.42 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-chloro-3-hydroxyphenyl)-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 is sourced from PubChem (CID 158704689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).