1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

C33H34Cl4F2N4O4 — CID 158151963

IUPAC1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESO=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCCC2.O=c1c(-c2cc(OC3CCCC3)c(Cl)cc2F)c(Cl)n2n1CCCCC2
InChIInChI=1S/C19H21Cl2FN2O2.C14H13Cl2FN2O2/c20-14-11-15(22)13(10-16(14)26-12-6-2-3-7-12)17-18(21)23-8-4-1-5-9-24(23)19(17)25;15-9-7-10(17)8(6-11(9)20)12-13(16)18-4-2-1-3-5-19(18)14(12)21/h10-12H,1-9H2;6-7,20H,1-5H2
InChIKeyFVFIHUIJGRMQNK-UHFFFAOYSA-N
MW730.47 g/mol
LogP8.92
Rot. Bonds4

About 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (PubChem CID 158151963) has the molecular formula C33H34Cl4F2N4O4 and a molecular weight of 730.47 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
PubChem CID158151963
Molecular FormulaC33H34Cl4F2N4O4
Molecular Weight730.47 g/mol
Exact Mass728.13
IUPAC Name1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESO=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCCC2.O=c1c(-c2cc(OC3CCCC3)c(Cl)cc2F)c(Cl)n2n1CCCCC2
InChIInChI=1S/C19H21Cl2FN2O2.C14H13Cl2FN2O2/c20-14-11-15(22)13(10-16(14)26-12-6-2-3-7-12)17-18(21)23-8-4-1-5-9-24(23)19(17)25;15-9-7-10(17)8(6-11(9)20)12-13(16)18-4-2-1-3-5-19(18)14(12)21/h10-12H,1-9H2;6-7,20H,1-5H2
InChIKeyFVFIHUIJGRMQNK-UHFFFAOYSA-N
XLogP8.92
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.47
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-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-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The IUPAC name of 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (CID 158151963) is 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.
What is the SMILES notation for 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The canonical SMILES for 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is O=c1c(-c2cc(O)c(Cl)cc2F)c(Cl)n2n1CCCCC2.O=c1c(-c2cc(OC3CCCC3)c(Cl)cc2F)c(Cl)n2n1CCCCC2.
What is the InChIKey of 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The InChIKey is FVFIHUIJGRMQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN2O2.C14H13Cl2FN2O2/c20-14-11-15(22)13(10-16(14)26-12-6-2-3-7-12)17-18(21)23-8-4-1-5-9-24(23)19(17)25;15-9-7-10(17)8(6-11(9)20)12-13(16)18-4-2-1-3-5-19(18)14(12)21/h10-12H,1-9H2;6-7,20H,1-5H2.
What are the key properties of 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one has a molecular weight of 730.47 g/mol, XLogP of 8.92, 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-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is sourced from PubChem (CID 158151963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).